Common binding mode for structurally and chemically diverse non-nucleosidic HIV-1RT inhibitors

In this study we have performed ab initio M.O. calculations on some selected potent non-nucleosidic reverse transcriptase inhibitors. Our results indicate a bent or 'V'-shaped conformation for each non-nucleosidic inhibitor. Our conformational mapping studies identify an amide group in each drug in an appropriate position to help anchor the drug to the biding site via lys 101; thus suggesting common binding mode for structurally, chemically diverse non-nucleosidic drugs. The molecular electrostatic potential maps predict a slightly positively charged complementary environment on the receptor.