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

A S Sony, M Xavier Suresh

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Article in Medicinal chemistry (Shariqah (United Arab Emirates)), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 citing paper in PubMed.

Computational and Experimental Analysis ofMolecules (Basel, Switzerland) · 2026
Article

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5 · Who and what money

Authors and funding

2 authors.

A S SonyDepartment of Chemistry, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India.

M Xavier SureshSchool of Advanced Sciences and Languages, VIT Bhopal University, Madhya Pradesh, 466114, India.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

backgroundFlavonoids express a wide range of medicinal properties, our study presented results on the anticancer activity of selected compounds using

objectiveIn this article,

methodsHere, we carried out molecular docking and MD simulation for anticancer screening of flavonoid derivatives against CDK2 and CDK9 proteins.

resultsAmong the compounds under investigation, Flavone and Recoflavone had the lowest binding energy against CDK2/CDK9 targets using docking studies and MD simulations.

conclusionWe can conclude that Flavone and Recoflavone are promising anticancer lead compounds in the development of new anticancer drugs.

Indexed as

Antineoplastic AgentsCyclin-Dependent Kinase 2Cyclin-Dependent Kinase 9FlavonoidsMolecular Docking SimulationMolecular Dynamics SimulationProtein Kinase InhibitorsHumansMolecular StructureStructure-Activity RelationshipAntineoplastic AgentsCDK2 protein, humanCDK9 protein, humanCyclin-Dependent Kinase 2Cyclin-Dependent Kinase 9FlavonoidsProtein Kinase InhibitorsAnticancerCDK2/CDK9 proteinsflavonoidsmolecular dynamicsmolecular modelingnatural heterocyclic compounds.

Identifiers

PMID39916437

DOI10.1016/j.drudis.2019.12.001

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.