Abstract
AbstractComparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) based on the docked conformation were performed for 24 pyrazinone derivatives. All compounds were docked into the wild-type HIV-1 RT binding pocket and the lowest-energy docked configurations were used to construct the 3D QSAR models. The CoMFA and CoMSIA models enable good prediction of inhibition by the pyrazinones, with [FORMULA] = 0.703 and 0.735. Results obtained from CoMFA and CoMSIA based on the docking conformation of the pyrazinones are, therefore, powerful means of elucidating the mode of binding of pyrazinones and suggesting the design of new potent NNRTIs.Graphical Abstract[IMAGE]
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