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Palbociclib and Ribociclib Analogs Targeting CDK4 and CDK6 for Breast Cancer Treatment: A Molecular Modeling Study

preprint
submitted on 01.09.2020 and posted on 02.09.2020 by Dhoha TRIKI, sravya Kuchibhotla, Denis Fourches
Palbociclib and Ribociclib are FDA approved drugs that target cyclin dependent kinases CDK4 and CDK6 to treat breast cancer. Herein, we conducted a cheminformatics analysis of a large set of their analogs. The study highlights (i) several clusters of similar compounds with excellent inhibitory profiles, (ii) their shared CDK-ligand intermolecular interactions as predicted by 3D docking, and (iii) key dynamic interactions shared by highly active CDK4/6 inhibitors.

History

Email Address of Submitting Author

dtrikie@ncsu.edu

Institution

North Carolina State University

Country

USA

ORCID For Submitting Author

0000-0002-0977-6740

Declaration of Conflict of Interest

No conflict of interest

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