Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

Abstract

2D and 3D QSAR Analysis of some novel 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives

Author(s): Mayura Kale, Rajesh Nawale, Gajanan Sonawane and Ratnamala Survase

QSAR model development was carried out for of 2-{[2-(1H-imidazol-1-yl)ethyl]sulfanyl}-1H-benzimidazole derivatives that had been evaluated for antiprotozoal activity activity. The physicochemical parameters were calculated using VLIFE MDS 4.5 software. Stepwise multiple linear regression analysis was applied to derive QSAR models, which were further evaluated for statistical significance and predictive power by internal and external validation. The best quantitative structure activity relationship model was selected having a correlation coefficient (r2) of 0.9740, cross-validated correlation coefficient (q2) of 0.9588 and, r2 pred of 0.7691. The predictive ability of the selected model was also confirmed by leave one-out cross-validation. The QSAR model indicates that the descriptors (chiV1,chi3Cluster, XAHydrophobicArea) highly influence antiprotozoal activity. The information derived from the present study may be useful in the design of more potent substituted 2-{[2-(1H-imidazol-1- yl)ethyl]sulfanyl}-1H-benzimidazole derivatives.


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