Chemometrical identification of mutations in HIV-1 reverse transcriptase conferring resistance or enhanced sensitivity to arylsulfonylbenzonitriles.
A comparative binding energy (COMBINE) analysis on a series of nonnucleosidic reverse transcriptase inhibitors yields a QSAR model with high predictive ability and correctly identifies the effect of mutations on relevant protein residues.
Departamento de Farmacología, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain.
Fátima
F
Rodríguez-Barrios
Federico
F
Gago
D024882:Drug Resistance, Viral; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000235:genetics*; D015497:HIV-1 / Q000201:enzymology* / Q000235:genetics; D009154:Mutation; D009570:Nitriles / Q000737:chemistry* / Q000494:pharmacology*; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D013450:Sulfones / Q000737:chemistry* / Q000494:pharmacology*; D013816:Thermodynamics
D009570:Nitriles; D018894:Reverse Transcriptase Inhibitors; D013450:Sulfones; D054303:HIV Reverse Transcriptase