ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
4 files

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

preprint
submitted on 01.09.2020, 17:14 and posted on 02.09.2020, 09:04 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

Exports