1, 3-thiazolidin-4-one derivatives bearing pyrimidine moieties: Design, computational studies, synthesis, characterization, antimicrobial, MTT assessment and molecular docking assessment

Abstract

1, 3-thiazolidin-4-one derivatives bearing 5,6-dihydrothieno[2,3-d]pyrimidine moiety (1-10) were designed and assessed for the level of bioactivity, computationally. Computational findings revealed that compounds 1-8 were exhibiting very good bioactivity score as GPCR ligand, and lying in the zone for active drug molecule, while compounds 9-10, were lying under the zone of moderately active drug molecule. The bioactive compounds (1-10) were then synthesized, characterized and assessed for antimicrobial potential and percent viability of cells. All the compounds (1-10) were found to have very good antimicrobial potential, although some of the members of the series possessed better antimicrobial potential than the reference drug “Ciprofloxacin”. In Addition, molecular docking assessment was carried out for all the synthesized compounds against the protein GlcN-6-P-synthase to embed both in-silico and in vitro results. The findings revealed that most of the compounds were found to exhibit significant hydrogen bonding to the residues of GlcN-6-P-synthase with a binding affinity -6.9 to -5.3 Kcal/mole. The compounds were also tested for percent viability of cells by MTT assay, and the results revealed that ˃ 90 % viability of the cells was found @ 3.12 µM and ˃ 70 @ 100 µM.