Pharmacophoric features of nucleosidic HIV-1RT inhibitors Original Research Article

A quantum pharmacological study on nucleosidic inhibitors of HIV-1RT has been performed. The main aim of this study is to discuss the pharmacophoric features (conformational and electrostatic) of nucleosidic inhibitors and compare them with normal substrate dNTP. Present study stresses on the need to refine nucleosidic drugs, as combination therapy to date is still one of the best remedies for AIDS. The results of ab initio HF calculations indicate very little effect of 3′ substituent on ring puckering and suggest that potency regulation may be via very intricate phosphate-catalytic triad interactions. Our MESP maps also show charge complementarity between the drug and receptor.