Discovering new CDK2 inhibitors by molecular docking and drug-likeness-based virtual screening for potential anticancer uses.

Document Type : Original Article

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Pharmaceutical Chemistry Department, Faculty of Pharmacy, Egyptian Russian University, Badr City, Cairo 11829, Egypt.

Abstract

Worldwide, cancer ranks as the second most lethal disease. There are several potential anticancer therapeutic targets, but CDK2 stands out. Not many third-generation CDK2 inhibitors targeting the kinase domain have made it to market yet, but there are plenty of first- and second-generation inhibitors on the market. Unfortunately, many of these drugs cause significant toxicity. In this study, we want to find new kinase inhibitors in the ZINC database that can block CDK2. This is why the ZINC database search, which is based on pharmacophores, and in-silico studies (ADMET, physicochemical, and drug-likeness) prediction has been used. Two active hits (ZINC89856030 and ZINC89867375) were found using a series of virtual screening analyses. Out of the two, ZINC89856030 exhibits the highest number of interactions inside the binding pocket, with a binding energy of -9.8 Kcal/mol. Both compounds showed promise as anticancer agents and as possible CDK2 inhibitors in the study and can be used for further assessment in vitro analysis to confirm their potentiality.

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ERU Research Journal
Volume 3, Issue 4
October 2024
Pages 1589-1614

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