Investigation of some 3-substituted-2(3H)-benzoxazolone derivatives against caspase-3 : A molecular docking study
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Near East University, Nicosia, Mersin 10, Turkey.
Research Article
World Journal of Advanced Research and Reviews, 2022, 15(01), 341–347
Publication history:
Received on 12 June 2022; revised on 16 July 2022; accepted on 18 July 2022
Abstract:
In the development of pharmacological probes, 2(3H)-benzoxazolones are viewed as privileged scaffolds. The functionalization of the nitrogen atom at the third position of the 2(3H)-benzoxazolone moiety is of importance because the electrical properties of this atom can be crucial for biological activity. The purpose of this study was to use in silico techniques to examine the affinities of 3-substituted-2(3H)-benzoxazolone derivatives against the caspase-3 enzyme. These compounds are predicted to have strong anticancer action on several cancer cell lines. In order to determine the potential binding modes of compounds with similar structures synthesized in this study and earlier studies with caspase-3, molecular docking studies were conducted. It was found that the majority of the compounds formed hydrogen bonds with the Arg207 amino acid residue, which is thought to be crucial in activities. The design and manufacture of future therapeutic compounds with anticancer properties may therefore benefit from understanding provided by this research.
Keywords:
2(3H)-Benzoxazolone; Mannich reaction; Piperazine; Caspase-3; Molecular docking
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