An International Journal of Pharmaceutical Sciences Extended Huckel Partial Atomic Charges of Nitroimidazole and Prediction of Dna Damage

AND PREDICTION OF DNA DAMAGE B.R.Prajapati *, A.K.Seth, K.I.Molvi, I.S.Rathod, B.N.Suhagia, M.M.Mansuri, D.G.Desai 1,4 & 5 L.M.College of Pharmacy, Navrangpura, Ahmedabad-09, Gujarat-India. 2 Department of Pharmacy, Sumandeep Vidyapeeth, Pipariya,Gujarat-India. 3 Ali-Allana College of Pharmacy, Department of Pharmaceutical Medicinal Chemistry, Akkalkuawa, Nandurbar, 425415 – India. 6,7 P&M Kansara Pharmacy College, Pipariya, Gujarat –India ABSTRACT Nine nitroimidazoles drugs representing different class were found in the literature to have their respective half wave potential and one electron reduction potential measure under near-identical conditions. The structures of these nine nitroimidazoles were optimized, and resulting physicochemical parameters were regressed against one electron reduction potential (OERPs). A very significant linear correlation (QSAR) was found between OERPs and Extended Huckel Partial Atomic Charges. These findings suggest that it may be possible to estimate OERPs of nitroimidazole in advance to its synthesis. Insofar as the OERPs correlating to DNA damage, radiosensitization efficiency, aerobic cytotoxicity mutagenicity and hypoxic cytotoxicity; the Extended Huckel Partial Atomic Charges can predict well all these biological activity prior to synthesis of novel nitroimidazoles.