Electronic structure and conformational analysis of P218: An antimalarial drug candidate

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

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Official URL: http://doi.org/10.1002/qua.25189

Related URL: http://dx.doi.org/10.1002/qua.25189

Abstract

P218 is one of the very important and recent lead compounds for antimalarial research. The 3D structural and electronic details of P218 are not available. In this article, quantum chemical studies to understand the possible 3D structures of P218 are reported and compared with 3D structures from the active site cavities of hDHFR and PfDHFR. The neutral P218, can adopt open chain as well as cyclic arrangements. Under implicit solvent condition a zwitterionic‐cyclic conformer is found to be quite possible. Microsolvation studies using explicit water molecules indicate that one water molecule may bridge the two ends of zwitterionic‐cyclic P218. It was observed that the protonation occurs preferentially at N1 position of the 2,4‐diaminopyrimidine ring, with a proton affinity of 274.49 kcal/mol (implicit solvent phase) and 236.35 kcal/mol (gas phase). A dimer of P218 may be zwitterionic dimer, the dimer formation can release upto ∼28.60 kcal/mol (implicit solvent phase).

Item Type:Article
Source:Copyright of this article belongs to John Wiley & Sons, Inc.
Keywords:DFT ; 2,4‐Diaminopyrimidine; Microsolvation; P218; Quantum Chemical Analysis; Zwitterion.
ID Code:116372
Deposited On:12 Apr 2021 09:28
Last Modified:12 Apr 2021 09:28

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