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 (E71). 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.