HQSAR studies on S-DABO derivatives as HIV-1 reverse transcriptase inhibitors

Abstract

A hologram quantitative structure-activity relationship (HQSAR) studies were conducted on a series of 34 S-DABO analogues as HIV-1 reverse transcriptase inhibitors. The influences of fragment distinction, fragment size and the hologram length on the quality of the models were investigated. The best HQSAR model was obtained for the 26 training set compounds showing cross-validated <italic>q</italic>² value of 0.755 and conventional <italic>r</italic>² value of 0.949. The model was then externally validated using a test set of eight compounds and the predicted values were in good agreement with the experimental results (<italic>r</italic>_pred²=0.95). The color code analysis based on the obtained HQSAR model provided useful insights into the chemical and structural features of S-DABO derivatives for their HIV-1 inhibitory potency and should be useful for the design of new potent anti-HIV-1 agents.