Prediction of Biological Activities of Nitroimidazole by Qsar

Abstract

Nitroimidazole class drugs are solely depending upon the reduction of nitro group for its biological activity. The novel electronic parameter; Extended Huckel Partial Atomic Charges [EHPAC] of oxygen for nitro group are significantly correlating with one electron reduction potential (E7 1). QSAR analysis of twenty two compound using electronic parameter; EHPAC along with other physicochemical parameter were carried out against Bacteroides fragilis NCTC 9343. It was found that the pMIC shows good correlation (r = 0.927, r2= 0.860, r2 (adj) = 0.822, r2 (pred) = 0.756 and least-squared error = 0.0040) with electronic descriptor; which governs the electron density around nitro group and various biological activities.