Theoretical study of the anti-AIDS drug effect of some 2-pyridinone derivatives

AIDS is an epidemic disease that affects millions of people worldwide every year. In this study, by calculating the quadrupole coupling constants of different nuclei in some pyridinone derivatives, active sits and the effects of various substituents on charge density of these sites are investigated. Calculation of NQR parameters is a useful way for determination of active sites of drugs. In molecules 11, 12, 13, 14 and 15with the lowest IC50 and therefor the highest drug effects, the calculated nuclear quadrupole coupling constants of Nitrogen atom in ring (N-NQCCs) are about 200KHz less than that of other studied molecules. Moreover in these compounds calculated O-NQCCs (oxygen in carbonyl group) are about 500KHz more than that of the others. Since the calculated NQCCs with charge density on the atoms are inversely proportional, so the mentioned atoms, O and N have a major role in the drug activity of these compounds and different substituents change their drug properties by changing the charge density on these atoms and in the mechanism of action of these compounds, N is an electron donor center and O is an electron acceptor center. All calculations were performed at the B3LYP / 6-311G * computational level using Gaussian 09 software.