Journal of Chemical and Pharmaceutical Research (ISSN : 0975-7384)

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Original Articles: 2011 Vol: 3 Issue: 1

A DFT-Based QSARs Study of Benzimidazoles Drugs Derivatives


A set of benzimidazole derivatives were tested for their the partition coefficient octanol- water (LogPo/w) . Quantitative structure activity relationship (QSAR) analysis was applied to 28 of the above mentioned derivatives using a combination of various physicochemical, steric, electronic, and structural molecular descriptors obtained by Density Functional Theory (DFT) method by employing Becke’s three-parameter hybrid functional (B3LYP) and 6-31+G** basis set. By using the multiple linear regression (MLR) technique several QSAR models have been drown up with the help these calculated descriptors and the antibacterial activity of the benzimidazole derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the LogPo/w of this class of molecules. Among the obtained QSAR models presented in the study, statistically the most significant one is a five parameters linear equation with the squared correlation coefficient R2 value of 0.831. To confirm the predictive power of the models, an external set of molecules was used. High agreement between experimental and predicted (LogPo/w) values, obtained in the validation procedure, indicated the good quality of the derived QSAR models.