Molecular Calculations on the Conformation of the HIV-1 Reverse Transcriptase Inhibitor (+)-(S)-4,5,6,7-Tetrahydro-8-chloro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione (8-Chloro-TIBO)

摘要

The conformational analysis of the HIV-1 reverse transcriptase inhyibitor (+)-(S)-4,5,6,7-Tetrahydro-8-chloro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione (8-Chloro-TIBO) was performed based on ab initio (HF/3-21G, HG/6-31G (d,p)) as well as on DFT (B3LYP/6-31G(d,p)) calculations.