COMPARATIVE MOLECULAR-FIELD ANALYSIS OF HIV-1 REVERSE-TRANSCRIPTASE INHIBITORS IN THE CLASS OF 1[(2-HYDROXYETHOXY)-METHYL]-6(PHENYLTHIO)THYMINE

A Comparative Molecular Field Analysis of 40 HEPT -[(2-Hydroxyethoxy)- methyl]-6-(phenylthio)thymine) analogues was performed. The 3D-QSAR st udy correlates steric and electrostatic fields of the compounds with H IV-1 RT inhibition, resulting in a model which has a high predictive a bility. CoMFA results revealed that steric interaction explains a majo rity (70%) of the variance in the data. Using only steric interaction energy in the analyses provided a better predictive model. Inclusion o f electrostatic descriptors in terms of coulomb interaction energies d eteriorates the results. However, it was found in this study that vari ation of sp(3) O charges had some influence on r(cv)(2) and that the i nteraction energies using sp(3) O probe with a charge of -0.3 led to t he best predictive model.