Archive | 2021
Three Dimensional Quantitative Structure Activity Relationship and Molecular\nDocking Studies of Flavonoids as Reverse Transcriptase Inhibitors
Abstract
A set of 29 flavonoid molecules are used to generate comparative\nmolecular field analysis (CoMFA) and comparative molecular\nsimilarity indices analysis (CoMSIA) models. The best CoMFA model\nshowed a cross-validated correlation coefficient (q2) = 0.762, noncross-\nvalidated correlation coefficient (r2) = 0.939, standard error of\nestimate (S) = 0.038 and F = 396. And that for CoMSIA model were\nq2 = 0.758, r2 = 0.957, S = 0.063 and F = 236. The models show a high\npredictive ability, validated by 11 favonoid molecules. The docking\nstudies shows the hydrogen bonding interaction is mostly responsible\nfor binding of the flavonoids molecules in the binding pocket of HIV\n1-RT protein (3HVT.pdb).