Investigation of the Binding Affinity between Styrylquinoline Inhibitors and HIV Integrase Using Calculated Nuclear Quadrupole Coupling Constant (NQCC) Parameters (A Theoretical ab initio Study)

In this work, the calculated nuclear quadrupole coupling constants of O in some styrylquinoline conformers were presented. The calculations were carried out to find the relationships between the charge distribution of styrylquinolines and their pharmaceutical behavior and to explore the differences among the electronic structures of some conformers of these potent HIV IN inhibitors. Furthermore, the HIV IN inhibitory of R1 and R2 rotamers was compared. On the basis of our results: Charge density on oxygen atoms of carboxyl moiety has a dominant role in the drug activity. The a conformer in which a divalent hydrogen atom is a link, has more capability in antiviral drug treatment. The R1 conformer, as a Mg chelating agent, is better than R2 conformer and thus it is more inhibitor of HIV IN.