Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors.

摘要: Quantitative structure-activity relationships (QSAR) and Comparative Molecular Field Analysis (CoMFA) have been applied in order to explain the structural requirements of HIV-1 reverse transcriptase (HIV-1 RT) inhibitory activity TIBO derivatives on MT-4 cells. The best QSAR model is satisfactory both statistical significance predictive ability. derived descriptors indicate importance electronic contributions toward RT inhibition this class compounds. However, it could not reveal any hydrophobic influence because high collinearity between C2 log P variables. In cope with steric interaction correlation, 3D-QSAR was performed using CoMFA. obtained CoMFA shows ability, r2cv=0.771, clearly demonstrates its potential feature molecules through contour maps, explaining a majority (81.8%) variance data. Consequently, these results can be useful identifying helpful for better understanding inhibition. Eventually, they provide beneficial basis design new more potent inhibitors RT.