Medicinal chemistry (Shariqah (United Arab Emirates)) · 2025
Docking and Molecular Dynamics Studies on Anticancer Activities of Flavonoids as Inhibitors of CDK2 and CDK9.
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Sony A S, Suresh M Xavier
Аннотация
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.
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.