Yousuf, MohdShamsi, AnasHaque, Qazi Mohd Rizwanul2020-11-232020-11-232020Yousuf, M. et al. (2020). Ellagic acid controls cell proliferation and induces apoptosis in breast cancer cells via inhibition of cyclin-dependent kinase 6. International Journal of Molecular Sciences ,21(10),35261422-006710.3390/ijms21103526http://hdl.handle.net/10566/5462Cyclin-Dependent Kinase 6 (CDK6) plays an important role in cancer progression, and thus, it is considered as an attractive drug target in anticancer therapeutics. This study presents an evaluation of dietary phytochemicals, capsaicin, tocopherol, rosmarinic acid, ursolic acid, ellagic acid (EA), limonene, caffeic acid, and ferulic acid for their potential to inhibit the activity of CDK6. Molecular docking and fluorescence binding studies revealed appreciable binding affinities of these compounds to the CDK6. Among them, EA shows the highest binding affinity for CDK6, and thus a molecular dynamics simulation study of 200 ns was performed to get deeper insights into the binding mechanism and stability of the CDK6-EA complexenAnticancer therapyCyclin-dependent kinase 6Drug design and discoveryEllagic acidMolecular dynamics simulationArticle