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Bahuguna, Aparna ; Bharatam, Prasad V. ; Rawat, Diwan S. (2021) 3D QSAR studies on amphiphilic indoles for antimycobacterial activity Journal of Biochemical and Molecular Toxicology, 35 (3). ISSN 1095-6670

Ayushee, . ; Patel, Monika ; Meena, Priyanka ; Jahan, Kousar ; Bharatam, Prasad V. ; Verma, Akhilesh K. (2021) Base-Mediated Anti-Markovnikov Hydroamidation of Vinyl Arenes with Arylamides Organic Letters, 23 (2). pp. 565-570. ISSN 1523-7060

Sharma, Vishnu Kumar ; Bharatam, Prasad V. (2021) Identification of Selective Inhibitors of LdDHFR Enzyme Using Pharmacoinformatic Methods Journal of Computational Biology, 28 (1). pp. 43-59. ISSN 1557-8666

Bagwan, Noor Ul Saba ; Sheokand, Sneha ; Kaur, Amanpreet ; Dubey, Gurudutt ; Puri, Vibha ; Bharatam, Prasad V. ; Bansal, Arvind Kumar (2021) Role of surface molecular environment and amorphous content in moisture sorption behavior of milled Terbutaline Sulphate European Journal of Pharmaceutical Sciences, 161 . p. 105782. ISSN 0928-0987

Singh, Dilip Kumar ; Sahu, Archana ; Wani, Aabid Abdullah ; Bharatam, Prasad V. ; Chakraborti, Asit K. ; Giri, Sanjeev ; Singh, Saranjit (2020) Characterization of Photodegradation Products of Bepotastine Besilate and In Silico Evaluation of Their Physicochemical, Absorption, Distribution, Metabolism, Excretion and Toxicity Properties Journal of Pharmaceutical Sciences, 109 (6). pp. 1883-1895. ISSN 0022-3549

Urvashi, . ; Dar, Mohammad Ovais ; Bharatam, Prasad V. ; Das, Parthasarathi ; Kukreti, Shrikant ; Tandon, Vibha (2020) Cu(II)-catalyzed sulfonylation of 7-azaindoles using DABSO as SO2-Source and its mechanistic study Tetrahedron, 76 (28-29). p. 131337. ISSN 0040-4020

Patel, Neha ; Arfeen, Minhajul ; Singh, Tejender ; Bhagat, Shweta ; Sakhare, Ajay ; Bharatam, Prasad V. (2020) Divalent N I Compounds: Identifying new Carbocyclic Carbenes to Design Nitreones using Quantum Chemical Methods Journal of Computational Chemistry, 41 (31). pp. 2624-2633. ISSN 0192-8651

Johnsirani, P. ; Wani, Aabid Abdullah ; Bharatam, Prasad V ; Nanjappan, Satheeshkumar (2020) LC-ESI-QTOF-MS analysis utilizing gas-phase fragmentation reactions subjected to ESI-IS-CID and ESI-CID-MS/MS conditions to study the degradation behaviour of sorafenib tosylate: NMR and in vitro cytotoxicity and apoptosis detection studies of hydrolytic degradation products Journal of Pharmaceutical and Biomedical Analysis, 177 . p. 112881. ISSN 0731-7085

Roy, Himadri Shekhar ; Dubey, Gurudutt ; Sharma, Vishnu Kumar ; Bharatam, Prasad V. ; Ghosh, Deepa (2020) Molecular docking and molecular dynamics to identify collagenase inhibitors as lead compounds to address osteoarthritis Journal of Biomolecular Structure and Dynamics . pp. 1-13. ISSN 0739-1102

Ryan, Philip ; Xu, Mingming ; Jahan, Kousar ; Davey, Andrew K. ; Bharatam, Prasad V. ; Anoopkumar-Dukie, Shailendra ; Kassiou, Michael ; Mellick, George D. ; Rudrawar, Santosh (2020) Novel Furan-2-yl-1H-pyrazoles Possess Inhibitory Activity against α-Synuclein Aggregation ACS Chemical Neuroscience, 11 (15). pp. 2303-2315. ISSN 1948-7193

Kour, Jaspreet ; Venkateswarlu, Vunnam ; Verma, Praveen K. ; Hussain, Yaseen ; Dubey, Gurudutt ; Bharatam, Prasad V. ; Sahoo, Subash C. ; Sawant, Sanghapal D. (2020) Oxone-DMSO Triggered Methylene Insertion and C(sp2)−C(sp3)-H−C(sp2) Bond Formation to Access Functional Bis-Heterocycles The Journal of Organic Chemistry, 85 (7). pp. 4951-4962. ISSN 0022-3263

Sofi, Firdoos Ahmad ; Dubey, Gurudutt ; Sharma, Rohit ; Das, Parthasarathi ; Bharatam, Prasad V. (2020) Palladium-catalyzed aminocarbonylation of 2-phenyimidazo[1,2-a] pyridines using chloroform as carbon monoxide source and their mechanistic studies Tetrahedron, 76 (13). p. 131060. ISSN 0040-4020

Nayak, Deepika ; Tripathi, Neha ; Kathuria, Deepika ; Siddharth, Sumit ; Nayak, Anmada ; Bharatam, Prasad V. ; Kundu, Chanakya (2020) Quinacrine and curcumin synergistically increased the breast cancer stem cells death by inhibiting ABCG2 and modulating DNA damage repair pathway The International Journal of Biochemistry & Cell Biology, 119 . p. 105682. ISSN 1357-2725

Ali, Saghir ; Gattu, Radhakrishna ; Singh, Varun ; Mondal, Santa ; Khan, Abu T. ; Dubey, Gurudutt ; Bharatam, P. V. (2020) Reaction behaviour of arylamines with nitroalkenes in the presence of bismuth(iii) triflate: an easy access to 2,3-dialkylquinolines Organic & Biomolecular Chemistry, 18 (9). pp. 1785-1793. ISSN 1477-0520

Kumar, Vinay ; Sushma Sri, N. ; Tripathi, Neha ; Sharma, Vishnu K. ; Bharatam, Prasad V. ; Garg, Prabha ; Singh, Sushma (2020) Structural exploration of glutamine synthetase from Leishmania donovani: Insights from in silico and in vitro analysis International Journal of Biological Macromolecules, 146 . pp. 860-874. ISSN 0141-8130

Tiwari, Shweta ; Kirar, Seema ; Banerjee, Uttam Chand ; Neerupudi, Kishore Babu ; Singh, Sushma ; Wani, Aabid Abdullah ; Bharatam, Prasad V. ; Singh, Inder Pal (2020) Synthesis of N-substituted indole derivatives as potential antimicrobial and antileishmanial agents Bioorganic Chemistry, 99 . p. 103787. ISSN 0045-2068

Rekowski, Szymon P. ; Wani, Aabid A. ; Conrad, Jürgen ; Bharatam, Prasad V. ; Frey, Wolfgang ; Beifuss, Uwe (2020) Transition metal-free diastereospecific synthesis of (Z)-2-arylidene-2,3-dihydrobenzo[b][1,4]dioxines by reaction of (Z)-1,2-dibromo-3-aryl-2-propenes with catechols Tetrahedron, 76 (42). p. 131482. ISSN 0040-4020

Sharma, Rohit ; Sofi, Firdoos Ahmad ; Rana, Preeti ; Bharatam, Prasad V. (2019) Bimetallic Cu–Mn B spinel oxide catalyzed oxidative synthesis of 1,2-disubstituted benzimidazoles from benzyl bromides New Journal of Chemistry, 43 (10). pp. 4013-4016. ISSN 1144-0546

Bhagat, Shweta ; Arfeen, Minhajul ; Das, Gourav ; Ramkumar, Mridula ; Khan, Shabana I. ; Tekwani, Babu L. ; Bharatam, Prasad V. (2019) Design, synthesis and biological evaluation of 4-aminoquinoline-guanylthiourea derivatives as antimalarial agents Bioorganic Chemistry, 91 . p. 103094. ISSN 0045-2068

Singh, Tejender ; Bharatam, Prasad V. (2019) Donor→acceptor coordination interactions in 1,3‐bis(NHC)triazenyl Cations: An electronic structure analysis Journal of Computational Chemistry . ISSN 0192-8651

Singh, Tejender ; George, Anjana ; Parameswaran, Pattiyil ; Bharatam, Prasad V. (2019) Enols, Diamino Enols, and Breslow Intermediates: A Comparative Quantum Chemical Analysis European Journal of Organic Chemistry, 2019 (14). pp. 2481-2489. ISSN 1434-193X

Abbat, Sheenu ; Jaladanki, Chaitanya K. ; Bharatam, Prasad V. (2019) Exploring PfDHFR reaction surface: A combined molecular dynamics and QM/MM analysis Journal of Molecular Graphics and Modelling, 87 . pp. 76-88. ISSN 1093-3263

Sharma, Sanyog ; Dubey, Gurudutt ; Sran, Balkaran Singh ; Bharatam, Prasad V. ; Hundal, Geeta (2019) Fabrication of a Hydrazone-Based Al(III)-Selective “Turn-On” Fluorescent Chemosensor and Ensuing Potential Recognition of Picric Acid ACS Omega, 4 (20). pp. 18520-18529. ISSN 2470-1343

Ramesh, Muthusamy ; Bharatam, Prasad V. (2019) Formation of a Toxic Quinoneimine Metabolite from Diclofenac: A Quantum Chemical Study Drug Metabolism Letters, 13 (1). pp. 64-76. ISSN 1872-3128

Kathuria, Deepika ; Chourasiya, Sumit S. ; Wani, Aabid Abdullah ; Singh, Manjeet ; Sahoo, Subash C. ; Bharatam, Prasad V. (2019) Geometrical Isomerism in Guanabenz Free Base: Synthesis, Characterization, Crystal Structure, and Theoretical Studies Crystal Growth & Design, 19 (6). pp. 3183-3191. ISSN 1528-7483

Arora, Sahil ; Joshi, Gaurav ; Kalra, Sourav ; Wani, Aabid Abdullah ; Bharatam, Prasad V. ; Kumar, Pradeep ; Kumar, Raj (2019) Knoevenagel/Tandem Knoevenagel and Michael Adducts of Cyclohexane-1,3-dione and Aryl Aldehydes: Synthesis, DFT Studies, Xanthine Oxidase Inhibitory Potential, and Molecular Modeling ACS Omega, 4 (3). pp. 4604-4614. ISSN 2470-1343

Tripathi, Neha ; Guchhait, Sankar K. ; Bharatam, Prasad V. (2019) Pharmacoinformatics analysis of merbarone binding site in human topoisomerase IIα Journal of Molecular Graphics and Modelling, 86 . pp. 1-18. ISSN 1093-3263

Sofi, Firdoos Ahmad ; Sharma, Rohit ; Kavyasree, S.N. ; Salim, Sumi Aisha ; Wanjari, Pravin J. ; Bharatam, Prasad V. (2019) Singlet oxygen mediated one pot synthesis of N-pyridinylamides via oxidative amidation of aryl alkyl ketones Tetrahedron, 75 (40). p. 130536. ISSN 0040-4020

Singh, Dilip Kumar ; Sahu, Archana ; Wani, Aabid Abdullah ; Bharatam, Prasad V. ; Kotimoole, Chinmaya Narayana ; Batkulwar, Kedar Balaji ; Deshpande, Abhijeet Yashwantrao ; Giri, Sanjeev ; Singh, Saranjit (2019) Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties European Journal of Pharmaceutics and Biopharmaceutics, 142 . pp. 165-178. ISSN 0939-6411

Sofi, Firdoos Ahmad ; Sharma, Rohit ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2019) Tandem Oxidative Cyclocondensation towards 2,3-Disubstituted Quinazolinones in the Presence of [Bmim][BF4 ] and Iodine European Journal of Organic Chemistry, 2019 (34). pp. 5887-5893. ISSN 1434-193X

Kumar, Sanjay ; Pagar, Amol Dilip ; Ahmad, Furkan ; Dwibedi, Vagish ; Wani, Aabid ; Bharatam, Prasad V. ; Chhibber, Manmohan ; Saxena, Sanjai ; Pal Singh, Inder (2019) Xanthine oxidase inhibitors from an endophytic fungus Lasiodiplodia pseudotheobromae Bioorganic Chemistry, 87 . pp. 851-856. ISSN 004-2068

Ansari, Arshad J. ; Wani, Aabid Abdullah ; Maurya, Antim K. ; Verma, Sarika ; Agnihotri, Vijai K. ; Sharon, Ashoke ; Bharatam, Prasad V. ; Sawant, Devesh M. (2019) An unprecedented N- to C-sulfonyl migration in the reaction of azomethine amine and allenoates: access to arylsulfonylmethyl substituted pyrazolo[1,5-c]quinazoline and mechanistic studies Chemical Communications, 55 (98). pp. 14825-14828. ISSN 1359-7345

Kathuria, Deepika ; Gupta, Pankaj ; Chourasiya, Sumit S. ; Sahoo, Subash C. ; Beifuss, Uwe ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2019) An unprecedented intramolecular to intermolecular mechanistic switch in 1,1-diaminoazines leading to differential product formation during the I2-induced tandem oxidative transformation Organic & Biomolecular Chemistry, 17 (16). pp. 4129-4138. ISSN 1477-0520

Bhatt, Divya ; Patel, Neha ; Chowdhury, Hrishikesh ; Bharatam, Prasad V. ; Goswami, Avijit (2018) Additive-Controlled Switchable Selectivity from Cyanobenzenes to 2-Alkynylpyridines: Ruthenium(II)-Catalyzed [2+2+2] Cycloadditions of Diynes and Alkynylnitriles Advanced Synthesis & Catalysis, 360 (9). pp. 1876-1882. ISSN 1615-4150

Patel, Neha ; Falke, Balu ; Bharatam, Prasad V. (2018) C → N coordination bonds in (CCC) → N + ← (L) complexes Theoretical Chemistry Accounts, 137 (3). ISSN 1432-881X

Patel, Neha ; Arfeen, Minhajul ; Sood, Radhika ; Khullar, Sadhika ; Chakraborti, Asit K. ; Mandal, Sanjay K. ; Bharatam, Prasad V. (2018) Can Remote N-Heterocyclic Carbenes Coordinate with Main Group Elements? Synthesis, Structure, and Quantum Chemical Analysis of N+ -Centered Complexes Chemistry - A European Journal, 24 (24). pp. 6418-6425. ISSN 0947-6539

Joshi, Gaurav ; Chauhan, Monika ; Kumar, Rakesh ; Thakur, Ankush ; Sharma, Sachin ; Singh, Rajveer ; Wani, Aabid Abdullah ; Sharon, Ashoke ; Bharatam, Prasad V. ; Kumar, Raj (2018) Cyclocondensation reactions of an electron deactivated 2-aminophenyl tethered imidazole with mono/1,2-biselectrophiles: synthesis and DFT studies on the rationalisation of imidazo[1,2-a]quinoxaline versus benzo[f]imidazo[1,5-a][1,3,5]triazepine selectivity switches Organic Chemistry Frontiers, 5 (24). pp. 3526-3533. ISSN 2052-4129

Sethi, Ratnika ; Tripathi, Neha ; Pallapati, Anusha R. ; Gaikar, Abhishek ; Bharatam, Prasad V. ; Roy, Ipsita (2018) Does N‐terminal huntingtin function as a ‘holdase’ for inhibiting cellular protein aggregation? The FEBS Journal, 285 (10). pp. 1791-1811. ISSN 1742-464X

Bhagat, Shweta ; Arfeen, Minhajul ; Das, Gourav ; Patel, Neha ; Bharatam, Prasad V. (2018) Electronic and ligating properties of carbocyclic carbenes: A theoretical investigation Journal of Computational Chemistry . ISSN 0192-8651

Tripathi, Neha ; Shaikh, Naeem ; Bharatam, Prasad V. ; Garg, Prabha (2018) HToPred: A Tool for Human Topoisomerase II Inhibitor Prediction Molecular Informatics, 38 (1-2). p. 1800046. ISSN 1868-1743

Chourasiya, Sumit S. ; Wani, Aabid A. ; Nagaraja, C.M. ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2018) N-(acridin-9-yl)arenesulfonamides: Synthesis, quantum chemical studies and crystal structure analysis to establish the tautomeric preferences Tetrahedron, 74 (27). pp. 3634-3641. ISSN 0040-4020

Kathuria, Deepika ; Chourasiya, Sumit S. ; Mandal, Sanjay K. ; Chakraborti, Asit K. ; Beifuss, Uwe ; Bharatam, Prasad V. (2018) Ring-chain isomerism in conjugated guanylhydrazones: Experimental and theoretical study Tetrahedron, 74 (23). pp. 2857-2864. ISSN 0040-4020

Ghosh, Koushik ; Shankar, Majji ; Rit, Raja K. ; Dubey, Gurudutt ; Bharatam, Prasad V. ; Sahoo, Akhila K. (2018) Sulfoximine-Assisted One-Pot Unsymmetrical Multiple Annulation of Arenes: A Combined Experimental and Computational Study The Journal of Organic Chemistry, 83 (17). pp. 9667-9681. ISSN 0022-3263

Samanthula, Gananadhamu ; Swain, Debasish ; Sahu, Gayatri ; Bhagat, Shweta ; Bharatam, P. V. (2018) Ultra HPLC Method for Fixed Dose Combination of Azilsartan Medoxomil and Chlorthalidone: Identification and in silico Toxicity Prediction of Degradation Products Journal of Analytical Chemistry, 73 (6). pp. 560-569. ISSN 1061-9348

Joshi, Gaurav ; Wani, Aabid Abdullah ; Sharma, Sahil ; Bhutani, Priyadeep ; Bharatam, Prasad V. ; Paul, Atish T. ; Kumar, Raj (2018) Unanticipated Cleavage of 2-Nitrophenyl-Substituted N-Formyl Pyrazolines under Bechamp Conditions: Unveiling the Synthesis of 2-Aryl Quinolines and Their Mechanistic Exploration via DFT Studies ACS Omega, 3 (12). pp. 18783-18790. ISSN 2470-1343

Gaur, Anamika Singh ; Bhardwaj, Anshu ; Sharma, Arun ; John, Lijo ; Vivek, M Ram ; Tripathi, Neha ; Bharatam, Prasad V ; Kumar, Rakesh ; Janardhan, Sridhara ; Mori, Abhaysinh ; Banerji, Anirban ; Lynn, Andrew M ; Hemrom, Anmol J ; Passi, Anurag ; Singh, Aparna ; Kumar, Asheesh ; Muvva, Charuvaka ; Madhuri, Chinmai ; Choudhury, Chinmayee ; Kumar, D Arun ; Pandit, Deepak ; Bharti, Deepak R. ; Kumar, Devesh ; Singam, ER Azhagiya ; Raghava, Gajendra PS ; Sailaja, Hari ; Jangra, Harish ; Raithatha, Kaamini ; Tanneeru, Karunakar ; Chaudhary, Kumardeep ; Karthikeyan, M ; Prasanthi, M ; Kumar, Nandan ; Yedukondalu, N ; Rajput, Neeraj K ; Saranya, P Sri ; Narang, Pankaj ; Dutta, Prasun ; Krishnan, R Venkata ; Sharma, Reetu ; Srinithi, R ; Mishra, Ruchi ; Hemasri, S ; Singh, Sandeep ; Venkatesan, Subramanian ; Kumar, Suresh ; Jaleel, Uca ; Khedkar, Vijay ; Joshi, Yogesh ; Sastry, G Narahari (2017) Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis $$(\mathbf{MPDS}^{\mathbf{TB}})$$ ( MPDS TB ) Journal of Chemical Sciences, 129 (5). pp. 515-531. ISSN 0974-3626

Jaladanki, Chaitanya K. ; Shaikh, Akbar ; Bharatam, Prasad V. (2017) Biotransformation of Isoniazid by Cytochromes P450: Analyzing the Molecular Mechanism using Density Functional Theory Chemical Research in Toxicology, 30 (11). pp. 2060-2073. ISSN 0893-228X

Kurmi, Moolchand ; Patel, Neha ; Jhajra, Shalu ; Bharatam, Prasad V. ; Singh, Saranjit (2017) Characterization of forced degradation products of torasemide through MS tools and explanation of unusual losses observed during mass fragmentation of drug and degradation products through density functional theory Journal of Pharmaceutical and Biomedical Analysis, 145 . pp. 209-218. ISSN 0731-7085

Nageswar Rao, Desaboini ; Rasheed, Sk. ; Raina, Gaurav ; Ahmed, Qazi Naveed ; Jaladanki, Chaitanya Kumar ; Bharatam, Prasad V. ; Das, Parthasarathi (2017) Cobalt-Catalyzed Regioselective Ortho C(sp2)-H Bond Nitration of Aromatics through Proton-Coupled Electron Transfer Assistance The Journal of Organic Chemistry, 82 (14). pp. 7234-7244. ISSN 0022-3263

Siva Reddy, A. ; Ranjith Reddy, K. ; Nageswar Rao, D. ; Jaladanki, Chaitanya K. ; Bharatam, Prasad V. ; Lam, Patrick Y. S. ; Das, Parthasarathi (2017) Copper(ii)-catalyzed Chan–Lam cross-coupling: chemoselective N-arylation of aminophenols Organic & Biomolecular Chemistry, 15 (4). pp. 801-806. ISSN 1477-0520

Das, Sarita ; Tripathi, Neha ; Siddharth, Sumit ; Nayak, Anmada ; Nayak, Deepika ; Sethy, Chinmayee ; Bharatam, Prasad V. ; Kundu, Chanakya Nath (2017) Etoposide and doxorubicin enhance the sensitivity of triple negative breast cancers through modulation of TRAIL-DR5 axis Apoptosis, 22 (10). pp. 1205-1224. ISSN 1360-8185

Laha, Joydev K. ; Kaur Hunjan, Mandeep ; Bhimpuria, Rohan A. ; Kathuria, Deepika ; Bharatam, Prasad V. (2017) Geometry Driven Intramolecular Oxidative Cyclization of Enamides: An Umpolung Annulation of Primary Benzamides with Acrylates for the Synthesis of 3-Methyleneisoindolin-1-ones The Journal of Organic Chemistry, 82 (14). pp. 7346-7352. ISSN 0022-3263

Bhagat, Shweta ; Arfeen, Minhajul ; Adane, Legesse ; Singh, Savita ; Singh, Prati Pal ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2017) Guanylthiourea derivatives as potential antimalarial agents: Synthesis, in vivo and molecular modelling studies European Journal of Medicinal Chemistry, 135 . pp. 339-348. ISSN 0223-5234

Angmo, Stanzin ; Tripathi, Neha ; Abbat, Sheenu ; Sharma, Shailesh ; Singh, Shelley Sardul ; Halder, Avishek ; Yadav, Kamalendra ; Shukla, Geeta ; Sandhir, Rajat ; Rishi, Vikas ; Bharatam, Prasad V. ; Yadav, Hariom ; Singhal, Nitin Kumar (2017) Identification of Guanosine 5′-diphosphate as Potential Iron Mobilizer: Preventing the Hepcidin-Ferroportin Interaction and Modulating the Interleukin-6/Stat-3 Pathway Scientific Reports, 7 (1). ISSN 2045-2322

Laha, Joydev K. ; Sharma, Shubhra ; Bhimpuria, Rohan A. ; Dayal, Neetu ; Dubey, Gurudutt ; Bharatam, Prasad V. (2017) Integration of oxidative arylation with sulfonyl migration: one-pot tandem synthesis of densely functionalized (NH)-pyrroles New Journal of Chemistry, 41 (17). pp. 8791-8803. ISSN 1144-0546

Handa, Tarun ; Jhajra, Shalu ; Bhagat, Shweta ; Bharatam, P.V. ; Chakraborti, Asit K. ; Singh, Saranjit (2017) Molecular insight into atypical instability behavior of fixed-dose combination containing amlodipine besylate and losartan potassium Journal of Pharmaceutical and Biomedical Analysis, 136 . pp. 66-80. ISSN 0731-7085

Sharma, Vishnu K. ; Abbat, Sheenu ; Bharatam, P. V. (2017) Pharmacoinformatic Study on the Selective Inhibition of the Protozoan Dihydrofolate Reductase Enzymes Molecular Informatics, 36 (11). p. 1600156. ISSN 1868-1743

Das, Sarita ; Tripathi, Neha ; Preet, Ranjan ; Siddharth, Sumit ; Nayak, Anmada ; Bharatam, Prasad V. ; Kundu, Chanakya Nath (2017) Quinacrine induces apoptosis in cancer cells by forming a functional bridge between TRAIL-DR5 complex and modulating the mitochondrial intrinsic cascade Oncotarget, 8 (1). pp. 248-267. ISSN 1949-2553

Dhameliya, Tejas M. ; Chourasiya, Sumit S. ; Mishra, Eshan ; Jadhavar, Pradeep S. ; Bharatam, Prasad V. ; Chakraborti, Asit K. (2017) Rationalization of Benzazole-2-carboxylate versus Benzazine-3-one/Benzazine-2,3-dione Selectivity Switch during Cyclocondensation of 2-Aminothiophenols/Phenols/Anilines with 1,2-Biselectrophiles in Aqueous Medium The Journal of Organic Chemistry, 82 (19). pp. 10077-10091. ISSN 0022-3263

Chourasiya, Sumit S. ; Patel, Dhara R. ; Nagaraja, C. M. ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2017) Sulfonamide vs. sulfonimide: tautomerism and electronic structure analysis of N-heterocyclic arenesulfonamides New Journal of Chemistry, 41 (16). pp. 8118-8129. ISSN 1144-0546

Tripathy, Rajan K. ; Aggarwal, Geetika ; Bajaj, Priyanka ; Kathuria, Deepika ; Bharatam, Prasad V. ; Pande, Abhay H. (2017) Towards Understanding the Catalytic Mechanism of Human Paraoxonase 1: Experimental and In Silico Mutagenesis Studies Applied Biochemistry and Biotechnology, 182 (4). pp. 1642-1662. ISSN 0273-2289

Jain, Vaibhav ; Maiti, Prabal K. ; Bharatam, Prasad V. (2016) Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations The Journal of Chemical Physics, 145 (12). p. 124902. ISSN 0021-9606

Chourasiya, Sumit S. ; Kathuria, Deepika ; Nikam, Sampada S. ; Ramakrishnan, Ashok ; Khullar, Sadhika ; Mandal, Sanjay K. ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2016) Azine-Hydrazone Tautomerism of Guanylhydrazones: Evidence for the Preference Toward the Azine Tautomer The Journal of Organic Chemistry, 81 (17). pp. 7574-7583. ISSN 0022-3263

Kumar, Rajender ; Sethi, Ratnika ; Shah, Purvi ; Roy, Ipsita ; Pal Singh, Inder ; V. Bharatam, P. ; Tewari, Rupinder ; Garg, Prabha (2016) Biological Evaluation of Small Molecule Inhibitors of Mtb-ASADH Enzyme Letters in Drug Design & Discovery, 13 (7). pp. 587-590. ISSN 1570-1808

KATHURIA, DEEPIKA ; ARFEEN, MINHAJUL ; BANKAR, APOORVA A ; BHARATAM, PRASAD V (2016) Carbene →N+ Coordination Bonds in Drugs: A Quantum Chemical Study Journal of Chemical Sciences, 128 (10). pp. 1607-1614. ISSN 0974-3626

Swain, Debasish ; Samanthula, Gananadhamu ; Bhagat, Shweta ; Bharatam, P.V. ; Akula, Venkatakrishna ; Sinha, Barij N. (2016) Characterization of forced degradation products and in silico toxicity prediction of Sofosbuvir: A novel HCV NS5B polymerase inhibitor Journal of Pharmaceutical and Biomedical Analysis, 120 . pp. 352-363. ISSN 0731-7085

Kumar, Karampoori Anil ; Kannaboina, Prakash ; Jaladanki, Chaitanya K. ; Bharatam, Prasad V. ; Das, Parthasarathi (2016) Copper-CatalyzedN-Arylation of Tautomerizable Heterocycles with Boronic Acids and Its Application to Synthesis of Oxygenated Carbazoles ChemistrySelect, 1 (3). pp. 601-607. ISSN 2365-6549

Dixit, Vaibhav A. ; Rathi, Prakash Chandra ; Bhagat, Shweta ; Gohlke, Holger ; Petersen, Rasmus K. ; Kristiansen, Karsten ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2016) Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators European Journal of Medicinal Chemistry, 108 . pp. 423-435. ISSN 0223-5234

Arfeen, Minhajul ; Bhagat, Shweta ; Patel, Rahul ; Prasad, Shivcharan ; Roy, Ipsita ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2016) Design, synthesis and biological evaluation of 5-benzylidene-2-iminothiazolidin-4-ones as selective GSK-3β inhibitors European Journal of Medicinal Chemistry, 121 . pp. 727-736. ISSN 0223-5234

Abbat, Sheenu ; Bharatam, Prasad V. (2016) Electronic structure and conformational analysis of P218: An antimalarial drug candidate International Journal of Quantum Chemistry, 116 (18). pp. 1362-1369. ISSN 0020-7608

Kumar, Naresh ; Kumar, Sandeep ; Abbat, Sheenu ; Nikhil, Kumar ; Sondhi, Sham M. ; Bharatam, Prasad V. ; Roy, Partha ; Pruthi, Vikas (2016) Ferulic acid amide derivatives as anticancer and antioxidant agents: synthesis, thermal, biological and computational studies Medicinal Chemistry Research, 25 (6). pp. 1175-1192. ISSN 1054-2523

Chatterjee, Nachiketa ; Arfeen, Minhajul ; Bharatam, Prasad V. ; Goswami, Avijit (2016) A Metal and Base-Free Chemoselective Primary Amination of Boronic Acids Using Cyanamidyl/Arylcyanamidyl Radical as Aminating Species: Synthesis and Mechanistic Studies by Density Functional Theory The Journal of Organic Chemistry, 81 (12). pp. 5120-5127. ISSN 0022-3263

Sharma, Rohit ; Patel, Neha ; Vishwakarma, Ram A. ; Bharatam, Prasad V. ; Bharate, Sandip B. (2016) Metal-free oxidative cyclization of acetophenones with diamines: a facile access to phenylpyridines Chemical Communications, 52 (5). pp. 1009-1012. ISSN 1359-7345

Salsbury, Freddie ; Kaur, Preet Kamal ; Tripathi, Neha ; Desale, Jayesh ; Neelagiri, Soumya ; Yadav, Shailendra ; Bharatam, Prasad V. ; Singh, Sushma (2016) Mutational and Structural Analysis of Conserved Residues in Ribose-5-Phosphate Isomerase B from Leishmania donovani: Role in Substrate Recognition and Conformational Stability PLOS ONE, 11 (3). e0150764. ISSN 1932-6203

Nayak, Anmada ; Satapathy, Shakti Ranjan ; Das, Dipon ; Siddharth, Sumit ; Tripathi, Neha ; Bharatam, Prasad V. ; Kundu, ChanakyaNath (2016) Nanoquinacrine induced apoptosis in cervical cancer stem cells through the inhibition of hedgehog-GLI1 cascade: Role of GLI-1 Scientific Reports, 6 (1). ISSN 2045-2322

Kumar, Rajender ; Garg, Prabha ; Bharatam, P.V. (2016) Pharmacoinformatics analysis to identify inhibitors ofMtb-ASADH Journal of Biomolecular Structure and Dynamics, 34 (1). pp. 1-14. ISSN 0739-1102

Dash, Ashutosh K. ; Jaladanki, Chaitanya K. ; Maiti, Dilip K. ; Singh, Deepika ; Tripathi, Anil K. ; Gupta, Vivek K. ; Bharatam, Prasad V. ; Mukherjee, Debaraj (2016) Tandemgem-dichlorination and nitrile oxide generation from chlorochromene aldoximes: synthesis of a new class of room temperature fluxional 4-chromanone derivatives ChemistrySelect, 1 (3). pp. 567-571. ISSN 2365-6549

Ramakrishnan, Ashok ; Chourasiya, Sumit S. ; Bharatam, Prasad V. (2015) Azine or hydrazone? The dilemma in amidinohydrazones RSC Advances, 5 (69). pp. 55938-55947. ISSN 2046-2069

Kusunuru, Anil Kumar ; Jaladanki, Chaitanya K. ; Tatina, Madhu Babu ; Bharatam, Prasad V. ; Mukherjee, Debaraj (2015) ChemInform Abstract: TEMPO-Promoted Domino Heck-Suzuki Arylation: Diastereoselective cis-Diarylation of Glycals and Pseudoglycals. ChemInform, 46 (51). no-no. ISSN 0931-7597

Bharate, Jaideep B. ; Abbat, Sheenu ; Sharma, Rohit ; Bharatam, Prasad V. ; Vishwakarma, Ram A. ; Bharate, Sandip B. (2015) Cobalt(ii) catalyzed C(sp)–H bond functionalization of alkynes with phenyl hydrazines: facile access to diaryl 1,2-diketones Organic & Biomolecular Chemistry, 13 (18). pp. 5235-5242. ISSN 1477-0520

Anil Kumar, K. ; Kannaboina, Prakash ; Dhaked, Devendra K. ; Vishwakarma, Ram A. ; Bharatam, Prasad V. ; Das, Parthasarathi (2015) Cu-catalyzed arylation of the amino group in the indazole ring: regioselective synthesis of pyrazolo-carbazoles Organic & Biomolecular Chemistry, 13 (5). pp. 1481-1491. ISSN 1477-0520

Bharate, Jaideep B. ; Abbat, Sheenu ; Bharatam, Prasad V. ; Vishwakarma, Ram A. ; Bharate, Sandip B. (2015) CuBr catalyzed aerobic oxidative coupling of 2-aminopyridines with cinnamaldehydes: direct access to 3-formyl-2-phenyl-imidazo[1,2-a]pyridines Organic & Biomolecular Chemistry, 13 (28). pp. 7790-7794. ISSN 1477-0520

Dhaked, Devendra K. ; Bharatam, Prasad V. (2015) DFT study on the oxygen transfer mechanism in nitroethenediamine based H2-receptor antagonists using the bis-dithiolene complex as the model catalyst for N-oxide reductase enzyme Journal of Inorganic Biochemistry, 142 . pp. 84-91. ISSN 0162-0134

Tandon, Vibha ; Urvashi, . ; Yadav, Pooja ; Sur, Souvik ; Abbat, Sheenu ; Tiwari, Vinod ; Hewer, Raymond ; Papathanasopoulos, Maria A. ; Raja, Rameez ; Banerjea, Akhil C. ; Verma, Akhilesh K. ; Kukreti, Shrikant ; Bharatam, Prasad V. (2015) Design, Synthesis, and Biological Evaluation of 1,2-Dihydroisoquinolines as HIV-1 Integrase Inhibitors ACS Medicinal Chemistry Letters, 6 (10). pp. 1065-1070. ISSN 1948-5875

Bharatam, Prasad V. ; Arfeen, Minhajul ; Patel, Neha ; Jain, Priyanka ; Bhatia, Sonam ; Chakraborti, Asit K. ; Khullar, Sadhika ; Gupta, Vijay ; Mandal, Sanjay K. (2015) Design, Synthesis, and Structural Analysis of Divalent NICompounds and Identification of a New Electron-Donating Ligand Chemistry - A European Journal, 22 (3). pp. 1088-1096. ISSN 0947-6539

Chourasiya, Sumit S. ; Kathuria, Deepika ; Singh, Shaminder ; Sonawane, Vijay C. ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2015) Design, synthesis and biological evaluation of novel unsymmetrical azines as quorum sensing inhibitors RSC Advances, 5 (97). pp. 80027-80038. ISSN 2046-2069

Singh, Shaminder ; Wanjari, Pravin J. ; Bhatia, Sonam ; Sonwane, Vijay C. ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2015) Design, synthesis, biological evaluation and toxicity studies of N,N-disubstituted biguanides as quorum sensing inhibitors Medicinal Chemistry Research, 24 (5). pp. 1974-1987. ISSN 1054-2523

Kumar, Chinthapalli Dinesh ; Sirisha, Katukuri ; Dhaked, Devendra Kumar ; Lokesh, Pulipati ; Sarma, Akella V. S. ; Bharatam, Prasad V. ; Kantevari, Srinivas ; Sripadi, Prabhakar (2015) Investigation of Anion−π Interactions Involving Thiophene Walls Incorporated Calix[4]pyrroles The Journal of Organic Chemistry, 80 (3). pp. 1746-1753. ISSN 0022-3263

Abbat, Sheenu ; Dhaked, Devendra ; Arfeen, Minhajul ; Bharatam, Prasad V. (2015) Mechanism of the Paal–Knorr reaction: the importance of water mediated hemialcohol pathway RSC Advances, 5 (107). pp. 88353-88366. ISSN 2046-2069

Tyagi, Mohit ; Taxak, Nikhil ; Bharatam, Prasad V. ; Nandanwar, Hemraj ; Kartha, K.P. Ravindranathan (2015) Mechanochemical click reaction as a tool for making carbohydrate-based triazole-linked self-assembling materials (CTSAMs) Carbohydrate Research, 407 . pp. 137-147. ISSN 0008-6215

Patel, Monika ; Saunthwal, Rakesh K. ; Dhaked, Devendra K. ; Bharatam, Prasad V. ; Verma, Akhilesh K. (2015) Metal-free Intermolecular Hydrophenoxylation of Aryl Alkynes Asian Journal of Organic Chemistry, 5 (2). pp. 213-221. ISSN 2193-5807

Arfeen, Minhajul ; Patel, Rahul ; Khan, Tosif ; Bharatam, Prasad V. (2015) Molecular dynamics simulation studies of GSK-3β ATP competitive inhibitors: understanding the factors contributing to selectivity Journal of Biomolecular Structure and Dynamics, 33 (12). pp. 2578-2593. ISSN 0739-1102

Patel, Monika ; Saunthwal, Rakesh K. ; Dhaked, Devendra K. ; Bharatam, Prasad V. ; Verma, Akhilesh K. (2015) Nucleophilic Addition versus SNAr Study: Chemo-, Regio- and Stereoselective Hydrothiolation of Haloaryl Alkynes over S-Arylation of Aryl Halides Asian Journal of Organic Chemistry, 4 (9). pp. 894-898. ISSN 2193-5807

Abbat, Sheenu ; Jain, Vaibhav ; Bharatam, Prasad V. (2015) Origins of the specificity of inhibitor P218 toward wild-type and mutantPfDHFR: a molecular dynamics analysis Journal of Biomolecular Structure and Dynamics, 33 (9). pp. 1913-1928. ISSN 0739-1102

Kumar, Rajender ; Garg, Prabha ; Bharatam, P.V. (2015) Shape-based virtual screening, docking, and molecular dynamics simulations to identifyMtb-ASADH inhibitors Journal of Biomolecular Structure and Dynamics, 33 (5). pp. 1082-1093. ISSN 0739-1102

Baviskar, Ashish T. ; Amrutkar, Suyog M. ; Trivedi, Neha ; Chaudhary, Vikas ; Nayak, Anmada ; Guchhait, Sankar K. ; Banerjee, Uttam C. ; Bharatam, Prasad V. ; Kundu, Chanakya N. (2015) Switch in Site of Inhibition: A Strategy for Structure-Based Discovery of Human Topoisomerase IIα Catalytic Inhibitors ACS Medicinal Chemistry Letters, 6 (4). pp. 481-485. ISSN 1948-5875

Jaladanki, Chaitanya K. ; Taxak, Nikhil ; Varikoti, Rohith A. ; Bharatam, Prasad V. (2015) Toxicity Originating from Thiophene Containing Drugs: Exploring the Mechanism using Quantum Chemical Methods Chemical Research in Toxicology, 28 (12). pp. 2364-2376. ISSN 0893-228X

Sharma, Rohit ; Abbat, Sheenu ; Mudududdla, Ramesh ; Vishwakarma, Ram A. ; Bharatam, Prasad V. ; Bharate, Sandip B. (2015) ortho -Quinone methides: TFA-mediated generation in water and trapping with lactams and styrenes Tetrahedron Letters, 56 (27). pp. 4057-4059. ISSN 0040-4039

Das, Dipon ; Preet, Ranjan ; Mohapatra, Purusottam ; Satapathy, Shakti Ranjan ; Siddharth, Sumit ; Tamir, Tigist ; Jain, Vaibhav ; Bharatam, Prasad V. ; Wyatt, Michael D. ; Kundu, Chanakya Nath (2014) 5-Fluorouracil mediated anti-cancer activity in colon cancer cells is through the induction of Adenomatous Polyposis Coli: Implication of the long-patch base excision repair pathway DNA Repair, 24 . pp. 15-25. ISSN 1568-7864

Sanghai, Nitesh ; Jain, Vaibhav ; Preet, Ranjan ; Kandekar, Somnath ; Das, Sarita ; Trivedi, Neha ; Mohapatra, Purusottam ; Priyadarshani, Garima ; Kashyap, Maneesh ; Das, Dipon ; Satapathy, Shakti Ranjan ; Siddharth, Sumit ; Guchhait, Sankar K. ; Kundu, Chanakya N. ; Bharatam, Prasad V. (2014) Combretastatin A-4 inspired novel 2-aryl-3-arylamino-imidazo-pyridines/pyrazines as tubulin polymerization inhibitors, antimitotic and anticancer agents Med. Chem. Commun., 5 (6). pp. 766-782. ISSN 2040-2503

Dhaked, Devendra K. ; Bharatam, Prasad V. (2014) Conformational and zwitterionic preferences of N-amidinoglycine: the effect of microsolvation and metal ion addition RSC Adv., 4 (85). pp. 45332-45344. ISSN 2046-2069

Adane, Legesse ; Bhagat, Shweta ; Arfeen, Minhajul ; Bhatia, Sonam ; Sirawaraporn, Rachada ; Sirawaraporn, Worachart ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2014) Design and synthesis of guanylthiourea derivatives as potential inhibitors of Plasmodium falciparum dihydrofolate reductase enzyme Bioorganic & Medicinal Chemistry Letters, 24 (2). pp. 613-617. ISSN 0960-894X

Gupta, Monika ; Jangra, Harish ; Bharatam, Prasad ; Madan, Anil (2014) Detour Cum Distance Matrix Based Topological Descriptors for QSAR/QSPR Part-I: Development and Evaluation Letters in Drug Design & Discovery, 11 (7). pp. 844-863. ISSN 1570-1808

Singh, Monika ; Jangra, Harish ; Bharatam, P.V. ; Madan, A.K. (2014) Detour matrix-based adjacent path eccentric distance sum indices for QSAR/QSPR. Part I: development and evaluation International Journal of Computational Biology and Drug Design, 7 (4). p. 295. ISSN 1756-0756

Madan, Jitender ; Gundala, Sushma R. ; Kasetti, Yoganjaneyulu ; Bharatam, Prasad V. ; Aneja, Ritu ; Katyal, Anju ; Jain, Upendra K. (2014) Enhanced noscapine delivery using estrogen-receptor-targeted nanoparticles for breast cancer therapy Anti-Cancer Drugs, 25 (6). pp. 704-716. ISSN 0959-4973

Jhajra, Shalu ; Handa, Tarun ; Bhatia, Sonam ; Bharatam, P. V. ; Singh, Saranjit (2014) Explanation through density functional theory of the unanticipated loss of CO2and differences in mass fragmentation profiles of ritonavir and its rCYP3A4-mediated metabolites Journal of Mass Spectrometry, 49 (6). pp. 452-467. ISSN 1076-5174

Arfeen, Minhajul ; Patel, Dhilon S. ; Abbat, Sheenu ; Taxak, Nikhil ; Bharatam, Prasad V. (2014) Importance of cytochromes in cyclization reactions: Quantum chemical study on a model reaction of proguanil to cycloguanil Journal of Computational Chemistry, 35 (28). pp. 2047-2055. ISSN 0192-8651

Ramesh, M. ; Bharatam, Prasad V. (2014) Importance of hydrophobic parameters in identifying appropriate pose of CYP substrates in cytochromes European Journal of Medicinal Chemistry, 71 . pp. 15-23. ISSN 0223-5234

Kumar, Vajinder ; Taxak, Nikhil ; Jangir, Ramniwas ; Bharatam, Prasad V. ; Kartha, K. P. Ravindranathan (2014) In(III) Triflate-Mediated Solvent-Free Synthesis and Activation of Thioglycosides by Ball Milling and Structural Analysis of Long Chain Alkyl Thioglycosides by TEM and Quantum Chemical Methods The Journal of Organic Chemistry, 79 (8). pp. 3427-3439. ISSN 0022-3263

Dhaked, Devendra K. ; Bharatam, Prasad V. (2014) On the Stability of Zwitterions of Pyridine Sulfonylureas: The Effect of Isosterism, Acidity, and Microsolvation The Journal of Physical Chemistry A, 118 (1). pp. 187-196. ISSN 1089-5639

Bhatia, Sonam ; Bharatam, Prasad V. (2014) Possibility of the Existence of Donor–Acceptor Interactions in Bis(azole)amines: An Electronic Structure Analysis The Journal of Organic Chemistry, 79 (11). pp. 4852-4862. ISSN 0022-3263

Gupta, Monika ; Jangra, Harish ; Bharatam, P. V. ; Madan, A. K. (2014) Relative Eccentric Distance Sum/Product Indices for QSAR/QSPR: Development, Evaluation, and Application ACS Combinatorial Science, 16 (3). pp. 101-112. ISSN 2156-8952

Kaur, Rajwant ; Ramesh, Muthusamy ; Bharatam, Prasad V. ; Kishore, Raghuvansh (2014) Self-Association Behavior of aNovelNonproteinogenic β-Strand-Mimicin an Organic Solvent The Journal of Physical Chemistry B, 118 (31). pp. 9199-9208. ISSN 1520-6106

Mudududdla, Ramesh ; Sharma, Rohit ; Abbat, Sheenu ; Bharatam, Prasad V. ; Vishwakarma, Ram A. ; Bharate, Sandip B. (2014) Synthesis of 2-phenylnaphthalenes from styryl-2-methoxybenzenes Chem. Commun., 50 (81). pp. 12076-12079. ISSN 1359-7345

Singh, Satyajit ; Baviskar, Ashish Triambak ; Jain, Vaibhav ; Mishra, Nidhi ; Chand Banerjee, Uttam ; Bharatam, Prasad V. ; Tikoo, Kulbhushan ; Singh Ishar, Mohan Paul (2013) 3-Formylchromone based topoisomerase IIα inhibitors: discovery of potent leads MedChemComm, 4 (9). p. 1257. ISSN 2040-2503

Taxak, Nikhil ; Patel, Bhargav ; Bharatam, Prasad V. (2013) Carbene Generation by Cytochromes and Electronic Structure of Heme-Iron-Porphyrin-Carbene Complex: A Quantum Chemical Study Inorganic Chemistry, 52 (9). pp. 5097-5109. ISSN 0020-1669

Nathavad, Zankhana P. ; Bhatia, Sonam ; Dhaked, Devendra K. ; Bharatam, Prasad V. (2013) Electronic structure analysis of isomeric preferences of canonical and zwitterionic forms of lornoxicam Computational and Theoretical Chemistry, 1023 . pp. 51-58. ISSN 2210-271X

Bhatia, Sonam ; Malkhede, Yogesh J. ; Bharatam, Prasad V. (2013) Existence of dynamic tautomerism and divalent N(I) character inN-(pyridin-2-yl)thiazol-2-amine Journal of Computational Chemistry, 34 (18). pp. 1577-1588. ISSN 0192-8651

Bhatia, Sonam ; Dixit, Vaibhav ; Jangra, Harish ; Bharatam, Prasad (2013) Formation/Fate of Reactive Metabolites from General Anesthetics and A Comparison of Toxic and Non-Toxic Analogues: A DFT Study Drug Metabolism Letters, 6 (4). pp. 221-234. ISSN 1872-3128

Kaur, Navkiran ; Khokhar, Mansimran ; Jain, Vaibhav ; Bharatam, P. V. ; Sandhir, Rajat ; Tewari, Rupinder (2013) Identification of Druggable Targets for Acinetobacter baumannii Via Subtractive Genomics and Plausible Inhibitors for MurA and MurB Applied Biochemistry and Biotechnology, 171 (2). pp. 417-436. ISSN 0273-2289

Ramesh, M. ; Bharatam, P. V. ; Venugopalan, P. ; Kishore, R. (2013) Importance of C–H···O Intramolecular Hydrogen Bonding Across a Nonproteinogenic γ-Aminobenzoic Acid Residue: Stabilization of a Flat β-Strand-like Template Crystal Growth & Design, 13 (5). pp. 2004-2012. ISSN 1528-7483

Taxak, Nikhil ; Kalra, Sourav ; Bharatam, Prasad V. (2013) Mechanism-Based Inactivation of Cytochromes by Furan Epoxide: Unraveling the Molecular Mechanism Inorganic Chemistry, 52 (23). pp. 13496-13508. ISSN 0020-1669

Taxak, Nikhil ; Chaitanya Prasad, K. ; Bharatam, Prasad V. (2013) Mechanistic insights into the bioactivation of phenacetin to reactive metabolites: A DFT study Computational and Theoretical Chemistry, 1007 . pp. 48-56. ISSN 2210-271X

Jain, Vaibhav ; Maingi, Vishal ; Maiti, Prabal K. ; Bharatam, Prasad V. (2013) Molecular dynamics simulations of PPI dendrimer–drug complexes Soft Matter, 9 (28). p. 6482. ISSN 1744-683X

Dhaked, Devendra K. ; Bharatam, Prasad V. (2013) Nitro ⇌ aci-nitro tautomerism and E/Z isomeric preferences of nitroethenediamine derivatives: a quantum chemical study RSC Advances, 3 (47). p. 25268. ISSN 2046-2069

Kasetti, Yoganjaneyulu ; Bharatam, Prasad V. (2013) Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis Journal of Molecular Modeling, 19 (4). pp. 1865-1874. ISSN 1610-2940

Kandekar, Somnath ; Preet, Ranjan ; Kashyap, Maneesh ; M. U., Renu Prasad ; Mohapatra, Purusottam ; Das, Dipon ; Satapathy, Shakti Ranjan ; Siddharth, Sumit ; Jain, Vaibhav ; Choudhuri, Maitrayee ; Kundu, Chanakya N. ; Guchhait, Sankar K. ; Bharatam, Prasad V. (2013) Structural Elaboration of a Natural Product: Identification of 3,3′-Diindolylmethane Aminophosphonate and Urea Derivatives as Potent Anticancer Agents ChemMedChem, 8 (11). pp. 1873-1884. ISSN 1860-7179

Chaudhary, Anurag ; Sharma, P. P. ; Bhardwaj, Gautam ; Jain, Vaibhav ; Bharatam, P. V. ; Shrivastav, Birendra ; Roy, R. K. (2013) Synthesis, biological evaluation, and molecular modeling studies of novel heterocyclic compounds as anti-proliferative agents Medicinal Chemistry Research, 22 (12). pp. 5654-5669. ISSN 1054-2523

Dhau, Jaspreet S. ; Singh, Amritpal ; Kasetti, Yoganjaneyulu ; Bhatia, Sonam ; Bharatam, Prasad V. ; Brandão, Paula ; Félix, Vítor ; Singh, Kamal N. (2013) A study on the BF3 directed lithiation of 3-chloro- and 3-bromopyridine Tetrahedron, 69 (48). pp. 10284-10291. ISSN 0040-4020

Singh, Kamaljit ; Kaur, Hardeep ; Chibale, Kelly ; Balzarini, Jan ; Little, Susan ; Bharatam, Prasad V. (2012) 2-Aminopyrimidine based 4-aminoquinoline anti-plasmodial agents. Synthesis, biological activity, structure–activity relationship and mode of action studies European Journal of Medicinal Chemistry, 52 . pp. 82-97. ISSN 0223-5234

Akhtar, Mymoona ; Bharatam, Prasad V. (2012) 3D-QSAR and Molecular Docking Studies on 3-Anilino-4-Arylmaleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors Chemical Biology & Drug Design, 79 (4). pp. 560-571. ISSN 1747-0277

Ramesh, M. ; Bharatam, Prasad V. (2012) CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis Journal of Molecular Modeling, 18 (2). pp. 709-720. ISSN 1610-2940

Dhau, Jaspreet S. ; Singh, Amritpal ; Kasetti, Yoganjaneyulu ; Bharatam, P. V. (2012) Complex-Induced Proximity Effect in the Regioselective Lithiation of Pyridine Derivatives European Journal of Organic Chemistry, 2012 (9). pp. 1746-1752. ISSN 1434-193X

Dhaked, Devendra K. ; Jain, Vaibhav ; Kasetti, Yoganjaneyulu ; Bharatam, Prasad V. (2012) Conformational polymorphism in bicalutamide: a quantum chemical study Structural Chemistry, 23 (6). pp. 1857-1866. ISSN 1040-0400

Patel, Dhilon S. ; Ramesh, M. ; Bharatam, Prasad V. (2012) CytochromeP450 isoenzyme specificity in the metabolism of anti-malarial biguanides: molecular docking and molecular dynamics analyses Medicinal Chemistry Research, 21 (12). pp. 4274-4289. ISSN 1054-2523

Guchhait, Sankar K. ; Kandekar, Somnath ; Kashyap, Maneesh ; Taxak, Nikhil ; Bharatam, Prasad V. (2012) C–H Bond Functionalization Under Metalation–Deprotonation Process: Regioselective Direct Arylation of 3-Aminoimidazo[1,2-a]pyrazine The Journal of Organic Chemistry, 77 (18). pp. 8321-8328. ISSN 0022-3263

Maingi, Vishal ; Jain, Vaibhav ; Bharatam, Prasad V. ; Maiti, Prabal K. (2012) Dendrimer building toolkit: Model building and characterization of various dendrimer architectures Journal of Computational Chemistry, 33 (25). pp. 1997-2011. ISSN 0192-8651

Taxak, Nikhil ; Dixit, Vaibhav A. ; Bharatam, Prasad V. (2012) Density Functional Study on the Cytochrome-Mediated S-Oxidation: Identification of Crucial Reactive Intermediate on the Metabolic Path of Thiazolidinediones The Journal of Physical Chemistry A, 116 (42). pp. 10441-10450. ISSN 1089-5639

Bhatia, Sonam ; Bagul, Chandrakant ; Kasetti, Yoganjaneyulu ; Patel, Dhilon S. ; Bharatam, Prasad V. (2012) Divalent N(I) Character in 2-(Thiazol-2-yl)guanidine: An Electronic Structure Analysis The Journal of Physical Chemistry A, 116 (36). pp. 9071-9079. ISSN 1089-5639

Marwaha, Rakesh Kumar ; Jangra, Harish ; Das, Kinkar C. ; Bharatam, P.V. ; Madan, A.K. (2012) Fourth generation detour matrix-based topological indices for QSAR/QSPR - Part-1: development and evaluation International Journal of Computational Biology and Drug Design, 5 (3/4). p. 335. ISSN 1756-0756

Taxak, Nikhil ; Desai, Prashant V. ; Patel, Bhargav ; Mohutsky, Michael ; Klimkowski, Valentine J. ; Gombar, Vijay ; Bharatam, Prasad V. (2012) Metabolic-intermediate complex formation with cytochrome P450: Theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate Journal of Computational Chemistry, 33 (21). pp. 1740-1747. ISSN 0192-8651

Aggarwal, Trapti ; Kumar, Sonu ; Dhaked, Devendra K. ; Tiwari, Rakesh K. ; Bharatam, Prasad V. ; Verma, Akhilesh K. (2012) Site-Selective Electrophilic Cyclization and Subsequent Ring-Opening: A Synthetic Route to Pyrrolo[1,2-a]quinolines and Indolizines The Journal of Organic Chemistry, 77 (19). pp. 8562-8573. ISSN 0022-3263

Tyagi, Mohit ; Taxak, Nikhil ; Bharatam, Prasad V. ; Kartha, K. P. Ravindranathan (2012) Synthesis of self-assembling glycerotriazolophanes RSC Advances, 2 (30). p. 11366. ISSN 2046-2069

Kasetti, Yoganjaneyulu ; Bharatam, Prasad V. (2012) Tautomerism in drugs with benzimidazole carbamate moiety: an electronic structure analysis Theoretical Chemistry Accounts, 131 (3). ISSN 1432-881X

Jain, Vaibhav ; Dhaked, Devendra Kumar ; Kasetti, Yoganjaneyulu ; Bharatam, P. V. (2011) Computational study on the conformational preferences in nateglinide Journal of Physical Organic Chemistry, 25 (8). pp. 649-657. ISSN 0894-3230

Adane, Legesse ; Bharatam, Prasad V. (2011) Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme Journal of Molecular Modeling, 17 (4). pp. 657-667. ISSN 1610-2940

Patel, Dhilon S. ; Bharatam, Prasad V. (2011) Divalent N(I) Compounds with Two Lone Pairs on Nitrogen The Journal of Physical Chemistry A, 115 (26). pp. 7645-7655. ISSN 1089-5639

Anand, Naveen ; Shah, Bhahwal A. ; Kapoor, Munish ; Parshad, Rajinder ; Sharma, Rattan L. ; Hundal, Maninder S. ; Pannu, Ajay P. S. ; Bharatam, Prasad V. ; Taneja, Subhash C. (2011) Entrapment and Kinetic Resolution of Stabilized Axial and Equatorial Conformers of Spiro-β-lactams The Journal of Organic Chemistry, 76 (15). pp. 5999-6006. ISSN 0022-3263

Baviskar, Ashish T. ; Madaan, Chetna ; Preet, Ranjan ; Mohapatra, Purusottam ; Jain, Vaibhav ; Agarwal, Amit ; Guchhait, Sankar K. ; Kundu, Chanakya N. ; Banerjee, Uttam C. ; Bharatam, Prasad V. (2011) N-Fused Imidazoles As Novel Anticancer Agents That Inhibit Catalytic Activity of Topoisomerase IIα and Induce Apoptosis in G1/S Phase Journal of Medicinal Chemistry, 54 (14). pp. 5013-5030. ISSN 0022-2623

Taxak, Nikhil ; Parmar, Vinod ; Patel, Dhilon S. ; Kotasthane, Anuja ; Bharatam, Prasad V. (2011) S-Oxidation of Thiazolidinedione with Hydrogen Peroxide, Peroxynitrous Acid, and C4a-Hydroperoxyflavin: A Theoretical Study The Journal of Physical Chemistry A, 115 (5). pp. 891-898. ISSN 1089-5639

Patel, Dhilon S. ; Bharatam, Prasad V. (2011) To Bend or Not to Bend! The Dilemma of Allenes The Journal of Organic Chemistry, 76 (8). pp. 2558-2567. ISSN 0022-3263

Dixit, Vaibhav A. ; Bharatam, Prasad V. (2011) Toxic Metabolite Formation from Troglitazone (TGZ): New Insights from a DFT Study Chemical Research in Toxicology, 24 (7). pp. 1113-1122. ISSN 0893-228X

Moon, Lomary S. ; Pal, Mohan ; Kasetti, Yoganjaneyulu ; Bharatam, Prasad V. ; Jolly, Ravinder S. (2010) Chiral Solvating Agents for Cyanohydrins and Carboxylic Acids† The Journal of Organic Chemistry, 75 (16). pp. 5487-5498. ISSN 0022-3263

Senthil Kumar, P. ; Bharatam, Prasad V. (2010) Comparative 3D QSAR study on β1-, β2-, and β3-adrenoceptor agonists Medicinal Chemistry Research, 19 (9). pp. 1121-1140. ISSN 1054-2523

Kasetti, Yoganjaneyulu ; Patel, Nikunj K. ; Sundriyal, Sandeep ; Bharatam, Prasad V. (2010) Conformational Polymorphism in Sulfonylurea Drugs: Electronic Structure Analysis The Journal of Physical Chemistry B, 114 (35). pp. 11603-11611. ISSN 1520-6106

Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. (2010) Importance of selenium in antioxidant behavior of ebselen: A theoretical study Journal of Molecular Structure: THEOCHEM, 939 (1-3). pp. 118-123. ISSN 0166-1280

Madan, Jitender ; Dhiman, Neerupma ; Parmar, Vinod K. ; Sardana, Satish ; Bharatam, Prasad V. ; Aneja, Ritu ; Chandra, Ramesh ; Katyal, Anju (2010) Inclusion complexes of noscapine in β-cyclodextrin offer better solubility and improved pharmacokinetics Cancer Chemotherapy and Pharmacology, 65 (3). pp. 537-548. ISSN 0344-5704

Dixit, Vaibhav A. ; Rathi, Prakash C. ; Bharatam, Prasad V. (2010) Intramolecular dihydrogen bond: A new perspective in Lewis acid catalyzed nucleophilic epoxide ring opening reaction Journal of Molecular Structure: THEOCHEM, 962 (1-3). pp. 97-100. ISSN 0166-1280

Adane, Legesse ; Patel, Dhilon. S. ; Bharatam, Prasad V. (2010) Shape- and Chemical Feature-Based 3D-Pharmacophore Model Generation and Virtual Screening: Identification of Potential Leads forP. falciparumDHFR Enzyme Inhibition Chemical Biology & Drug Design, 75 (1). pp. 115-126. ISSN 1747-0277

Chimni, Swapandeep Singh ; Bala, Neeraj ; Dixit, Vaibhav A. ; Bharatam, Prasad V. (2010) Thiourea catalyzed aminolysis of epoxides under solvent free conditions. Electronic control of regioselective ring opening Tetrahedron, 66 (16). pp. 3042-3049. ISSN 0040-4020

Adane, Legesse ; Bharatam, Prasad V. ; Sharma, Vikas (2010) A common feature-based 3D-pharmacophore model generation and virtual screening: identification of potential PfDHFR inhibitors Journal of Enzyme Inhibition and Medicinal Chemistry, 25 (5). pp. 635-645. ISSN 1475-6366

Kaur, Paramjit ; Kaur, Sandeep ; Kasetti, Yoganjaneyulu ; Bharatam, Prasad. V. ; Singh, Kamaljit (2010) A new colorimetric chemodosimeter for Hg2+ based on charge-transfer compound of N-methylpyrrole with TCNQ Talanta, 83 (2). pp. 644-650. ISSN 0039-9140

Malik, Satish ; Dixit, Vaibhav A. ; Bharatam, Prasad V. ; Kartha, K.P. Ravindranathan (2010) A simple, mild, and regioselective method for the benzylation of carbohydrate derivatives promoted by silver carbonate Carbohydrate Research, 345 (5). pp. 559-564. ISSN 0008-6215

Adane, Legesse ; Bharatam, Prasad V. (2009) 3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V+S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme Journal of Molecular Graphics and Modelling, 28 (4). pp. 357-367. ISSN 1093-3263

Sharma, Gitanjali ; Abraham, Ignatious ; Pardasani, Ram T. ; Bharatam, Prasad V. ; Mukherjee, Tulsi (2009) A DFT and CASSCF Study of Photocycloaddition Reactions of Biradicals from 6-Amino-2-(3-thienoyl)-1,4-benzoquinone Bulletin of the Chemical Society of Japan, 82 (12). pp. 1477-1484. ISSN 0009-2673

Mehdi, Ahmed ; Adane, Legesse ; Patel, Dhilon S. ; Bharatam, Prasad V. (2009) Electronic structure and reactivity of guanylthiourea: A quantum chemical study Journal of Computational Chemistry . NA-NA. ISSN 0192-8651

Sundriyal, Sandeep ; Bharatam, Prasad V. (2009) Important pharmacophoric features of pan PPAR agonists: Common chemical feature analysis and virtual screening European Journal of Medicinal Chemistry, 44 (9). pp. 3488-3495. ISSN 0223-5234

Patel, Dhilon S. ; Bharatam, Prasad V. (2009) Novel ⊕N(←L)2 species with two lone pairs on nitrogen: systems isoelectronic to carbodicarbenes Chemical Communications (9). p. 1064. ISSN 1359-7345

Sundriyal, Sandeep ; Bharatam, Prasad V. (2009) ‘Sum of activities’ as dependent parameter: A new CoMFA-based approach for the design of pan PPAR agonists European Journal of Medicinal Chemistry, 44 (1). pp. 42-53. ISSN 0223-5234

Moon, Lomary S. ; Jolly, Ravinder S. ; Kasetti, Yoganjaneyulu ; Bharatam, Prasad V. (2009) A new chiral shift reagent for the determination of enantiomeric excess and absolute configuration in cyanohydrins Chemical Communications (9). p. 1067. ISSN 1359-7345

Shah, Palak ; Mittal, Amit ; Bharatam, Prasad V. (2008) CoMFA analysis of dual/multiple PPAR activators European Journal of Medicinal Chemistry, 43 (12). pp. 2784-2791. ISSN 0223-5234

Francis, Sandrea M. ; Mittal, Amit ; Sharma, Manishika ; Bharatam, Prasad V. (2008) Design of Benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: a combined de novo design and docking analysis Journal of Molecular Modeling, 14 (3). pp. 215-224. ISSN 1610-2940

Shaikh, M.S. ; Mittal, Amit ; Bharatam, P.V. (2008) Design of fructose-2,6-bisphosphatase inhibitors: A novel virtual screening approach Journal of Molecular Graphics and Modelling, 26 (6). pp. 900-906. ISSN 1093-3263

Sundriyal, Sandeep ; Khanna, Smriti ; Saha, Rikta ; Bharatam, Prasad V. (2008) Metformin and glitazones: does similarity in biomolecular mechanism originate from tautomerism in these drugs? Journal of Physical Organic Chemistry, 21 (1). pp. 30-33. ISSN 0894-3230

Sundriyal, Sandeep ; Sharma, Rohit K. ; Jain, Rahul ; Bharatam, Prasad V. (2008) Minimum requirements of hydrophobic and hydrophilic features in cationic peptide antibiotics (CPAs): pharmacophore generation and validation with cationic steroid antibiotics (CSAs) Journal of Molecular Modeling, 14 (4). pp. 265-278. ISSN 1610-2940

Sundriyal, Sandeep ; Viswanad, Bhoomi ; Bharathy, Elumalai ; Ramarao, Poduri ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2008) New PPARγ ligands based on 2-hydroxy-1,4-naphthoquinone: Computer-aided design, synthesis, and receptor-binding studies Bioorganic & Medicinal Chemistry Letters, 18 (11). pp. 3192-3195. ISSN 0960-894X

Sundriyal, Sandeep ; Viswanad, Bhoomi ; Ramarao, Poduri ; Chakraborti, Asit K. ; Bharatam, Prasad V. (2008) New PPARγ ligands based on barbituric acid: Virtual screening, synthesis and receptor binding studies Bioorganic & Medicinal Chemistry Letters, 18 (18). pp. 4959-4962. ISSN 0960-894X

Patel, Dhilon S. ; Bharatam, Prasad V. (2008) Selectivity criterion for pyrazolo[3,4-b]pyrid[az]ine derivatives as GSK-3 inhibitors: CoMFA and molecular docking studies European Journal of Medicinal Chemistry, 43 (5). pp. 949-957. ISSN 0223-5234

Kessar, Satinder V. ; Singh, Paramjit ; Singh, Kamal N. ; Bharatam, Prasad V. ; Sharma, Arvind K. ; Lata, Sneh ; Kaur, Amarjit (2008) A Study of BF3-Promotedortho Lithiation of Anilines and DFT Calculations on the Role of Fluorine–Lithium Interactions Angewandte Chemie International Edition, 47 (25). pp. 4703-4706. ISSN 1433-7851

Adane, Legesse ; Bharatam, Prasad V. (2008) Tautomeric preferences and electron delocalization in biurets, thiobiurets, and dithiobiurets: An ab initio study International Journal of Quantum Chemistry, 108 (7). pp. 1277-1286. ISSN 0020-7608

Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. ; Kaur, Mondeep (2008) Understanding selenocysteine through conformational analysis, proton affinities, acidities and bond dissociation energies International Journal of Quantum Chemistry, 108 (5). pp. 983-991. ISSN 0020-7608

Dessalew, Nigus ; Bharatam, Prasad V. ; Singh, Sanjeev Kumar (2007) 3D-QSAR CoMFA Study on Aminothiazole Derivatives as Cyclin-Dependent Kinase 2 Inhibitors QSAR & Combinatorial Science, 26 (1). pp. 85-91. ISSN 1611-020X

Kumar Singh, Sanjeev ; Dessalew, Nigus ; Bharatam, Prasad (2007) 3D-QSAR CoMFA Study on Oxindole Derivatives as Cyclin Dependent Kinase 1 (CDK1) and Cyclin Dependent Kinase 2 (CDK2) Inhibitors Medicinal Chemistry, 3 (1). pp. 75-84. ISSN 1573-4064

Dessalew, Nigus ; Patel, Dhilon S. ; Bharatam, Prasad V. (2007) 3D-QSAR and molecular docking studies on pyrazolopyrimidine derivatives as glycogen synthase kinase-3β inhibitors Journal of Molecular Graphics and Modelling, 25 (6). pp. 885-895. ISSN 1093-3263

Dessalew, Nigus ; Bharatam, Prasad V. (2007) 3D-QSAR and molecular docking study on bisarylmaleimide series as glycogen synthase kinase 3, cyclin dependent kinase 2 and cyclin dependent kinase 4 inhibitors: An insight into the criteria for selectivity European Journal of Medicinal Chemistry, 42 (7). pp. 1014-1027. ISSN 0223-5234

Aher, Yogesh D. ; Agrawal, Avantika ; Bharatam, Prasad V. ; Garg, Prabha (2007) 3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists Journal of Molecular Modeling, 13 (4). pp. 519-529. ISSN 1610-2940

Kessar, Satinder V. ; Singh, Paramjit ; Singh, Kamal Nain ; Venugopalan, P. ; Kaur, Amarjit ; Bharatam, Prasad V. ; Sharma, Arvind K. (2007) An Experimental and Computational Study of Stereoselectivity and Reactivity in Lewis Acid Promoted Lithiation-Substitution of Tertiary Amines Journal of the American Chemical Society, 129 (15). pp. 4506-4507. ISSN 0002-7863

Dessalew, Nigus ; Bharatam, Prasad V. (2007) Identification of potential glycogen kinase-3 inhibitors by structure based virtual screening Biophysical Chemistry, 128 (2-3). pp. 165-175. ISSN 0301-4622

Dessalew, Nigus ; Bharatam, Prasad V. (2007) Structure based de novo design of novel glycogen synthase kinase 3 inhibitors Bioorganic & Medicinal Chemistry, 15 (11). pp. 3728-3736. ISSN 0968-0896

Kaur, Damanjit ; Sharma, Punita ; Kaur, Rupinder Preet ; Kaur, Mandeep ; Bharatam, P.V. (2007) Substituent effects on the proton affinities of selenoamides: A theoretical study Journal of Molecular Structure: THEOCHEM, 805 (1-3). pp. 119-125. ISSN 0166-1280

Kumar, Rakesh ; Ramachandran, Uma ; Khanna, Smriti ; Bharatam, Prasad V. ; Raichur, Suryaprakash ; Chakrabarti, Ranjan (2007) Synthesis, in vitro and in silico evaluation of l-tyrosine containing PPARα/γ dual agonists Bioorganic & Medicinal Chemistry, 15 (3). pp. 1547-1555. ISSN 0968-0896

Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. (2007) A comparative study on the nature and strength of O–O, S–S, and Se–Se bond Journal of Molecular Structure: THEOCHEM, 810 (1-3). pp. 31-37. ISSN 016-61280

Singh, S.K. ; Dessalew, N. ; Bharatam, P.V. (2006) 3D-QSAR CoMFA study on indenopyrazole derivatives as cyclin dependent kinase 4 (CDK4) and cyclin dependent kinase 2 (CDK2) inhibitors European Journal of Medicinal Chemistry, 41 (11). pp. 1310-1319. ISSN 0223-5234

Lobana, Tarlok S. ; Rekha, . ; Butcher, R. J. ; Castineiras, A. ; Bermejo, E. ; Bharatam, Prasad V. (2006) Bonding Trends of Thiosemicarbazones in Mononuclear and Dinuclear Copper(I) Complexes: Syntheses, Structures, and Theoretical Aspects Inorganic Chemistry, 45 (4). pp. 1535-1542. ISSN 0020-1669

Dessalew, Nigus ; Bharatam, Prasad V. (2006) Investigation of Potential Glycogen Synthase Kinase 3 Inhibitors Using Pharmacophore Mapping and Virtual Screening Chemical Biology <html_ent glyph="@amp;" ascii="&amp;"/> Drug Design, 68 (3). pp. 154-165. ISSN 1747-0277

Bharatam, Prasad V. ; Sundriyal, Sandeep (2006) Molecular Electrostatic Potentials in the Design of Dendrimers for the Delivery of Glitazones Journal of Nanoscience and Nanotechnology, 6 (9). pp. 3277-3282. ISSN 1533-4880

Patel, Dhilon S. ; Bharatam, Prasad V. (2006) New leads for selective GSK-3 inhibition: pharmacophore mapping and virtual screening studies Journal of Computer-Aided Molecular Design, 20 (1). pp. 55-66. ISSN 0920-654X

Bharatam, P. V. ; Amita, . ; Kaur, D. ; Senthil Kumar, P. (2006) Potential energy surface of thionylimide International Journal of Quantum Chemistry, 106 (5). pp. 1237-1249. ISSN 0020-7608

Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. ; Dogra, Neeru (2006) Substituent and solvent effects on the rotational barriers in selenoamides: A theoretical study Journal of Molecular Structure: THEOCHEM, 759 (1-3). pp. 41-49. ISSN 0166-1280

Bharatam, Prasad V. ; Iqbal, Pansy (2006) Theoretical studies on electron delocalization in diaminoguanidine Journal of Computational Chemistry, 27 (3). pp. 334-343. ISSN 0192-8651

Khanna, Smriti ; Sobhia, M. E. ; Bharatam, Prasad V. (2005) Additivity of Molecular Fields: CoMFA Study on Dual Activators of PPARα and PPARγ Journal of Medicinal Chemistry, 48 (8). pp. 3015-3025. ISSN 0022-2623

Kaur, Damanjit ; Sharma, Punita ; Bharatam, Prasad V. (2005) Amide resonance in thio- and seleno- carbamates: A theoretical study Journal of Molecular Structure: THEOCHEM, 757 (1-3). pp. 149-153. ISSN 0166-1280

Mittal, Shilpi ; Khanna, Smriti ; Roy, Animesh ; Bharatam, Prasad V. ; Chawla, H.P.S. (2005) Candida rugosa lipase mediated multigram synthesis of acid part of S(+)-atliprofen, a new NSAID and molecular modeling studies aimed at predicting selectivity of the enzyme Enzyme and Microbial Technology, 36 (2-3). pp. 232-238. ISSN 0141-0229

Senthil Kumar, P. ; Bharatam, Prasad V. (2005) CoMFA study on selective human β3-adrenoceptor agonists Arkivoc . pp. 67-79. ISSN 1551-7012

Sobhia, M. Elizabeth ; Bharatam, Prasad V. (2005) Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors Bioorganic & Medicinal Chemistry, 13 (6). pp. 2331-2338. ISSN 0968-0896

Marwaha, Alka ; Bharatam, P.V. ; Mahajan, M.P. (2005) Effect of iminic nitrogen substituents on [4+2] versus [3+2] cycloaddition pathways in reactions of nitrosoalkenes with simple acyclic imines: an experimental and theoretical investigation Tetrahedron Letters, 46 (47). pp. 8253-8256. ISSN 0040-4039

Kumar, P. Senthil ; Singh, Parminder ; Uppal, Punam ; Bharatam, Prasad V. (2005) Electronic Structure of Sulfimides: A Theoretical Study Bulletin of the Chemical Society of Japan, 78 (8). pp. 1417-1424. ISSN 0009-2673

Bharatam, Prasad V. ; Patel, Dhilon S. ; Iqbal, Pansy (2005) Pharmacophoric Features of Biguanide Derivatives: An Electronic and Structural Analysis Journal of Medicinal Chemistry, 48 (24). pp. 7615-7622. ISSN 0022-2623

Senthil Kumar, P. ; Bharatam, P.V. (2005) Theoretical studies on the S–N interactions in sulfoximine Tetrahedron, 61 (23). pp. 5633-5639. ISSN 0040-4020

Aboye, Teshome Leta ; Sobhia, M.Elizabeth ; Bharatam, Prasad V. (2004) 3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy Bioorganic & Medicinal Chemistry, 12 (10). pp. 2709-2715. ISSN 0968-0896

Parveen, . ; Singh, Harjinder ; Vir Singh, Tej ; Bharatam, P.V. ; Venugopalan, P. (2004) 5-Hydroxycyclooctanone–hemiacetal rearrangement: ab initio mechanistic study Journal of Molecular Structure: THEOCHEM, 685 (1-3). pp. 139-145. ISSN 0166-1280

Bharatam, P. V. ; Iqbal, P. ; Malde, A. ; Tiwari, R. (2004) Electron Delocalization in Aminoguanidine: A Computational Study The Journal of Physical Chemistry A, 108 (47). pp. 10509-10517. ISSN 1089-5639

Bharatam, Prasad V. ; Khanna, Smriti (2004) Rapid Racemization in Thiazolidinediones: A Quantum Chemical Study† The Journal of Physical Chemistry A, 108 (17). pp. 3784-3788. ISSN 1089-5639

Agrawal, Shrutidevi ; Ashokraj, Yasvanth ; Bharatam, Prasad V ; Pillai, Omathanu ; Panchagnula, Ramesh (2004) Solid-state characterization of rifampicin samples and its biopharmaceutic relevance European Journal of Pharmaceutical Sciences, 22 (2-3). pp. 127-144. ISSN 0928-0987

Ramachandran, U ; Mita, Alka ; Prasad V., Bharatam (2004) Studies on some glitazones having pyridine as the linker unit Bioorganic & Medicinal Chemistry, 12 (4). pp. 655-662. ISSN 0968-0896

Mittal, Shilpi ; Malde, Alpeshkumar ; Selvam, C. ; Arun, K.H.S. ; Johar, P.S. ; Jachak, Sanjay M. ; Ramarao, P. ; Bharatam, P.V. ; Chawla, H.P.S. (2004) Synthesis and evaluation of S -4-(3-thienyl)phenyl-α-methylacetic acid Bioorganic & Medicinal Chemistry Letters, 14 (4). pp. 979-982. ISSN 0960-894X

Bharatam, Prasad V. ; Amita, . ; Senthilkumar, P. (2004) Theoretical investigations on R(O)nS–NO (n=0,1,2) systems Tetrahedron, 60 (22). pp. 4801-4805. ISSN 0040-4020

Bharatam, Prasad V. ; Moudgil, Rajnish ; Kaur, Damanjit (2003) Electron Deficient Bridges Involving Silylenes: A Theoretical Study Inorganic Chemistry, 42 (15). pp. 4743-4749. ISSN 0020-1669

Bharatam, Prasad V. ; Moudgil, Rajnish ; Kaur, Damanjit (2003) Electron Delocalization in Isocyanates, Formamides, and Ureas: Importance of Orbital Interactions The Journal of Physical Chemistry A, 107 (10). pp. 1627-1634. ISSN 1089-5639

Bharatam, Prasad V. ; Amita, . ; Kumar, P. Senthil (2003) Electronic Structure of Sulfanenitriles Bulletin of the Chemical Society of Japan, 76 (10). pp. 1911-1917. ISSN 0009-2673

Bharatam, Prasad V. ; Amita, . ; Kaur, Damanjit (2003) Electronic structure ofN-sulfenylimines Journal of Physical Organic Chemistry, 16 (3). pp. 183-188. ISSN 0894-3230

Nancy, . ; Ghosh, Soma ; Singh, Nishan ; Kaur Nanda, Gurmeet ; Venugopalan, P. ; Bharatam, Prasad V. ; Trehan, Sanjay (2003) Origin of 1, 3-induction in the addition of alkyl lithium to imines bearing an N-stereogenic center Chemical Communications (12). p. 1420. ISSN 1359-7345

Kumar, R.Senthil ; Marwaha, Alka ; Bharatam, Prasad V ; Mahajan, Mohinder P (2003) Theoretical studies on the conformational preferences of 1,3-diazabuta-1,3-dienes Journal of Molecular Structure: THEOCHEM, 640 (1-3). pp. 1-12. ISSN 0166-1280

Pardasani, R. T. ; Pardasani, P. ; Yadav, S. K. ; Bharatam, P. V. (2003) Theoretical studies on the stereochemical course of 1,3-dipolar cycloaddition of azomethine ylides derived from indol-2,3-dione and thiazolidine-4-carboxylic acid Journal of Heterocyclic Chemistry, 40 (4). pp. 557-563. ISSN 0022-152X

Bharatam, Prasad V ; Amita, . ; Kaur, Damanjit (2002) Electronic structure of N -sulfonylimines Tetrahedron, 58 (52). pp. 10335-10339. ISSN 0040-4020

Bharatam, Prasad V. ; Moudgil, Rajnish ; Kaur, Damanjit (2002) Lewis Donor and Acceptor Interactions of Silylenes: A Theoretical Study Organometallics, 21 (18). pp. 3683-3690. ISSN 0276-7333

Bharatam, Prasad V ; Amita, . (2002) Negative hyperconjugative interactions in S-nitrosothiols: a theoretical study Tetrahedron Letters, 43 (46). pp. 8289-8291. ISSN 0040-4039

Bharatam, Prasad V. ; Amita, . ; Gupta, Arti ; Kaur, Damanjit (2002) Theoretical studies on S–N interactions in sulfonamides Tetrahedron, 58 (9). pp. 1759-1764. ISSN 0040-4020

Moudgil, Rajnish ; Bharatam, Prasad V. ; Kaur, Ravneet ; Kaur, Damanjit (2002) Theoretical studies on electron delocalisation in selenourea Journal of Chemical Sciences, 114 (3). pp. 223-230. ISSN 0253-4134

Bharatam, Prasad V. ; Amita, . ; Kaur, Damanjit (2002) Theoretical studies on the S-N interaction in sulfinamides Journal of Physical Organic Chemistry, 15 (4). pp. 197-203. ISSN 0894-3230

Bharatam, Prasad V. ; Kumar, R. Senthil ; Mahajan, Mohinder P. (2000) Dienophilic Behavior of the Vinylic (CC) and the Carbonyl (CO) Bonds of Ketenes in Reactions with 1,3-Diazabuta-1,3-dienes Organic Letters, 2 (18). pp. 2725-2728. ISSN 1523-7060

Lammertsma, Koop ; Bharatam, Prasad V. (2000) Keto ⇌ Enol, Imine ⇌ Enamine, and Nitro ⇌aci-Nitro Tautomerism and Their Interrelationship in Substituted Nitroethylenes. Keto, Imine, Nitro, and Vinyl Substituent Effects and the Importance of H-bonding The Journal of Organic Chemistry, 65 (15). pp. 4662-4670. ISSN 0022-3263

Bharatam, Prasad V. ; Moudgil, Rajnish ; Kaur, Damanjit (2000) Se–N interactions in selenohydroxylamine: a theoretical study Journal of the Chemical Society, Perkin Transactions 2 (12). pp. 2469-2474. ISSN 1470-1820

Bharatam, Prasad V. ; UppalAmita, Punam ; Amita, . ; Kaur, Damanjit (2000) Theoretical investigation on the conformational preferences of sulfinimines Journal of the Chemical Society, Perkin Transactions 2 (1). pp. 43-50. ISSN 1470-1820

Moudgil, Rajnish ; Kaur, Damanjit ; Vashisht, Rachita ; Bharatam, Prasad V (2000) Theoretical studies on the conformations of selenamides Journal of Chemical Sciences, 112 (6). pp. 623-629. ISSN 0253-4134

Prasad, Bharatam V. ; Uppal, Punam ; Bassi, Parmjit S. (1997) Barrier to C-N rotation in selenoformamide: an ab initio study Chemical Physics Letters, 276 (1-2). pp. 31-38. ISSN 0009-2614

Subramanian, G. ; Jemmis, Eluvathingal D. ; Prasad, Bharatam V. (1994) Ab initio MO studies on the isomers of Si2BH3 Chemical Physics Letters, 217 (3). pp. 296-301. ISSN 0009-2614

Jemmis, Eluvathingal D. ; Subramanian, Govindan ; Prasad, Bharatam V. ; Tsuzuki, Seiji ; Tanabe, Kazutoshi (1993) Contrasting Structures of Pyramidal Carbocations and Their Silicon Analogues Angewandte Chemie International Edition in English, 32 (6). pp. 865-867. ISSN 0570-0833

Jemmis, Eluvathingal D. ; Prasad, Bharatam V. (1992) Electronic structure and reactivity of carbynyl cation (CR+) bridged binuclear transition-metal complexes Organometallics, 11 (7). pp. 2528-2533. ISSN 0276-7333

Jemmis, Eluvathingal D. ; Prasad, Bharatam V. ; Tsuzuki, Seiji. ; Tanabe, Kazutoshi. (1990) Analogy between trivalent boron and divalent silicon The Journal of Physical Chemistry, 94 (14). pp. 5530-5535. ISSN 0022-3654

Prasad, Bharatam V. ; Satyanarayana Reddy, C. ; Jemmis, Eluvathingal D. (1989) Theoretical studies on (μ-S2CR) bridged cyclopentadienyl molybdenum dimers Inorganica Chimica Acta, 162 (2). pp. 281-285. ISSN 0020-1693

Jemmis, Eluvathingal D. ; Prasad, Bharatam V. (1988) Theoretical studies of (μ-CR) bridging complexes Polyhedron, 7 (10-11). pp. 871-879. ISSN 0277-5387