Chakraborti, Asit K. ; Gopalakrishnan, B. ; Sobhia, M. Elizabeth ; Malde, Alpeshkumar (2003) 3D-QSAR studies on thieno[3,2-d]pyrimidines as phosphodiesterase IV inhibitors Bioorganic & Medicinal Chemistry Letters, 13 (8). pp. 1403-1408. ISSN 0960-894X
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0960-894X(03)00172-0
Abstract
Cyclic nucleotide phosphodiesterase IV (PDE IV) inhibitors find utility in asthma and Chronic Obstructive Pulmonary Disease (COPD) therapy. A series of 29 thieno[3,2-d]pyrimidines with affinity for PDE IV was subjected to three dimensional quantitative structure activity relationship (3D-QSAR) studies using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). Both CoMFA and CoMSIA provided statistically valid models with good correlative and predictive power. The incorporation of hydrophobic, hydrogen bond donor and hydrogen bond acceptor fields showed insignificant improvement in CoMSIA model. The 3D-QSAR models provide information for predicting the affinity of related compounds and designing more potent inhibitors.
Item Type: | Article |
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Source: | Copyright of this article belongs to Elsevier Science. |
ID Code: | 101044 |
Deposited On: | 19 Jan 2017 09:09 |
Last Modified: | 19 Jan 2017 09:09 |
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