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Quantitative Structure-Activity Relationship Study on Phthalimide Derivatives as HIV-1 Reverse Transcriptase Inhibitors

Quantitative structure-activity relationships (QSAR) was performed to correlate the physicochemical properties, ie, electronic, hydrophobic, and steric properties with the HIV-1 reverse transcriptase inhibitory activity of phthalimide derivatives. Multiple linear regression (MLR) analysis was used for the study. The best QSAR model was obtained with correlation coefficient (r) of 0.974 and crossvalidated r (q) of 0.785. This model indicates that the inhibitory activity correlated to the electronic properties, ie, partial atomic charge at carbon 2, the highest occupied molecular orbital (HOMO), and the dipole moment. This activity also correlated to the steric property, ie, molecular volume (MV) and the hydrophobic property, log P.