Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9

Abstract

Background: Flavonoids express a wide range of medicinal properties, our study presented results on the anticancer activity of selected compounds using in silico studies. Objective: In this article, in silico studies were carried out to find promising anticancer lead among selected flavonoid compounds. Methods: Here, we carried out molecular docking and MD simulation for anticancer screening of flavonoid derivatives against CDK2 and CDK9 proteins. Results: Among the compounds under investigation, Flavone and Recoflavone had the lowest binding energy against CDK2/CDK9 targets using docking studies and MD simulations. Conclusion: We can conclude that Flavone and Recoflavone are promising anticancer lead compounds in the development of new anticancer drugs.