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 (1‐[(2‐Hydroxyethoxy)‐methyl]‐6‐(phenylthio)thymine) analogues was performed. The 3D‐QSAR study correlates steric and electrostatic fields of the compounds with HIV‐1 RT inhibition, resulting in a model which has a high predictive ability. CoMFA results revealed that steric interaction explains a majority (70%) of the variance in the data. Using only steric interaction energy in the analyses provided a better predictive model. Inclusion of electrostatic descriptors in terms of coulomb interaction energies deteriorates the results. However, it was found in this study that variation of sp3 O charges had some influence on r and that the interaction energies using sp3 O probe with a charge of −0.3 led to the best predictive model.