Environmentally benign synthesis, molecular docking study, and ADME prediction of some novel aryl sulfones containing cyclic imide moiety as antimicrobial agents

Abstract

Abstract Some new aryl sulfones containing a cyclic imide moiety were synthesized using a cesium salt of Dawson-type tungstophosphoric acid (Cs5HP2W18O62) as an efficient catalyst under ultrasound irradiation. This efficient method affords the desired products in one step with high chemical yields. All structures of the products were proven by mass spectrometry and 1H and 13C NMR spectroscopy. The submission of the molecules to the Molinspiration software showed that they fulfill Lipinski’s rule of five. Moreover, molecular docking studies performed on the compounds against Staphylococcus aureus tyrosyl-tRNA synthetase and Candida albicans dihydrofolate reductase revealed the potential binding mode of the ligands to the sites of the appropriate targets. Some compounds were evaluated in vitro as antimicrobial agents against 16 strains. The results indicate that the tested molecules show a good activity at low concentrations (minimum inhibitory concentration = 0.125 µg/mL) against selected microbial strains. GRAPHICAL ABSTRACT