Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes

Understanding selectivity-dependent molecular mechanism of inhibitors towards CDK2 over CDK6 is prominent for improving drug design towards the CDK family. Multiple short molecular dynamics (MD) simulations combined with MM-GBSA approach are adopted to investigate molecular mechanism on binding sele...

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Autores principales:	Lifei Wang, Dan Lu, Yan Wang, Xiaoyan Xu, Peihua Zhong, Zhiyong Yang
Formato:	Artigo
Lenguaje:	Inglês
Publicado:	Taylor & Francis Group 2023-12-01
Colección:	Journal of Enzyme Inhibition and Medicinal Chemistry
Materias:	Cyclin-dependent kinase 2 cyclin-dependent kinase 6 binding selectivity cross-correlation analysis
Acceso en línea:	https://www.tandfonline.com/doi/10.1080/14756366.2022.2135511
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