Design, Synthesis, and In Silico Molecular Docking Study of Some Novel Thiochromene Derivatives with Antimicrobial Potential

Abstract

In continuation of our research work to discover novel selective antimicrobial agents, new derivatives of thiochromene derivatives 4, 7–18a,b were constructed. These novel candidates were evaluated in vitro for their antimicrobial potential toward B. subtilis and S. aureus as examples of Gram-positive bacteria, E. coli and P. aeruginosa as examples of Gram-negative bacteria, A. flavus and C. albicans as examples of fungi. The results displayed that all the screened compounds 4 and 7–18a,b recorded moderate to excellent antimicrobial activity especially compound 17 was the most active toward all the tested microbes (zone of inhibition = 23–27 mm). Concerning antifungal activity, compounds 14 and 17 displayed higher antifungal activity against C. albicans potency (zone of inhibition = 23, 20 mm, respectively) than amphotericin B (zone of inhibition = 19 mm). Molecular docking simulation study of the novel thiochromene derivatives 4, 7–18a,b within dihydropteroate synthase active site displayed good scoring with various binding interactions within the active site.