Molecular modeling and in vitro antiproliferative activity studies of some imidazole and isoxazole derivatives

Abstract

Five compounds were synthesized and tested as in vitro against two different cancer cell lines to find out their antiproliferative activities. The results showed that a compound including imidazole core, 2b, had the highest cytotoxic activity in both cell lines for both 24 h and 48 h incubation times. The binding potential of the relatively active derivative, 2b, with topoisomerase I was assessed through molecular docking. The stability of the complexes from the docking process was investigated through molecular dynamics (MD) simulations. Computational pharmacokinetics analysis was also performed. The computational analysis in this study revealed that 2b could bind to topoisomerase I but less than the reference drug. The in silico pharmacokinetics also exhibited that the synthesized compounds had drug-like properties. © 2023 Elsevier B.V., All rights reserved.