Abstract
Two-dimensional QSAR models were produced by stepwise multiple-linear regression and 3D QSAR models were developed by k-nearest neighbor-molecular field analysis on a database consists of 18 diaryl pyrimidine analogs. The developed QSAR model was evaluated for statistical significance and predictive power. The key conclusion of this study is that the electro-topological state indices for number of carbon atom connected with one double and two single bonds, retention index (fourth order), electrostatic, hydrophobic, and steric field descriptors are significantly affect the anti-HIV activity of diaryl pyrimidine analogs. The selected descriptors serve as a first guideline for the design of novel and potent diaryl pyrimidine analogs as anti-HIV agents. In the present study, we discussed the role of retention index (fourth order), electrostatic, hydrophobic and steric field descriptors in the anti-HIV activity of diaryl pyrimidine analogues.
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