Three Dimensional Quantitative Structure Activity Relationship and Molecular Docking Studies of Flavonoids as Reverse Transcriptase Inhibitors

Abstract

A set of 29 flavonoid molecules are used to generate comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models. The best CoMFA model showed a cross-validated correlation coefficient (q2) = 0.762, noncross- validated correlation coefficient (r2) = 0.939, standard error of estimate (S) = 0.038 and F = 396. And that for CoMSIA model were q2 = 0.758, r2 = 0.957, S = 0.063 and F = 236. The models show a high predictive ability, validated by 11 favonoid molecules. The docking studies shows the hydrogen bonding interaction is mostly responsible for binding of the flavonoids molecules in the binding pocket of HIV 1-RT protein (3HVT.pdb).