Synthesis, Antioxidant, Antimicrobial, and Molecular Docking Evaluation of Some Newly 2-Thiopyrimidines and Thiopyrans Using 1-Cyclohexyl-3-(4-substituted-phenyl)prop-2-en-1-ones as Precursors

Abstract

A series of 2-thiopyrimidines and thiopyrans were prepared by the reaction of the corresponding α,β-unsaturated ketones with thiourea and Lawesson’s reagent, respectively. The synthesized compounds were characterized by spectral analysis and screened for antimicrobial and antioxidant activity. The antimicrobial activity was examined in vitro against gram-positive, gram-negative bacteria and yeast where the results showed that gram-positive bacteria were more susceptible to the tested compounds than gram-negative bacteria and yeast. Among all the compounds evaluated for antioxidant activity, four compounds showed the highest activity (97, 96, 95, and 89%). In silico molecular docking, investigations were undertaken to validate the antibacterial results. The molecular docking results were compatible with the in vitro antibacterial findings.