Synthesis, molecular docking simulation, and biological evaluation studies of novel amide and ether conjugates of 2,3‐diaryl‐1,3‐thiazolidin‐4‐ones

Abstract

AbstractWith an aim to develop potent lead molecules as a novel class of reverse transcriptase (RT) inhibitors, we have synthesized amide and ether conjugates of 2,3‐diaryl‐1,3‐thiazolidin‐4‐one derivatives. The compounds 9a and 9f exhibited IC50 values of 0.21113 ± 0.013μM and 12.6804 ± 0.062μM respectively from the in vitro human immunodeficiency virus type 1 (HIV‐1) RT assay. None of the compounds showed toxicity towards peripheral blood mononuclear cells (PBMC). Structure‐activity relationship (SAR) studies were performed for the synthesized compounds in order to estimate the effect of the substitution pattern on the RT inhibition potency. In silico docking studies revealed that two or more interactions are necessary for significant activity.