Synthesis and Anti Hiv-1 Reverse Transcriptase Evaluation of A Series of N-Mono Substituted Thiourea Derivatives

Abstract

Thirteen kinds of N-monosubstituted thioureas have been synthesized from various primary amines through three differ- ent methods. The chemical structures of all the compounds have been characterized by the various spectral analyses. Four of them were evaluated for the anti-HIV-1 activity. The results showed that compound 1b, showing the IC 50 = 29.7 (μg/ mL) to the strain of ROD of HIV-1, CC 50 > 50 (μg/mL), SI (selectivity index) > 2, was the best one among the test com- pounds. As for other compound 1a, 1c and 1d, the SI of them was less than 1, which means that these compounds might be toxic at the therapeutic level. Both the steric, electronic and topologic descriptors of the molecules were calculated to assist understanding the basic relationship between the structure and the biological activity. The docking result of 1c with HIV-1 reverse transcriptase (HIV-1 RT, PDB ID: 2HNZ) showed that there were still more unexploited rooms in the active site of the binding pocket of HIV-1 RT with compounds 1c