Theoretical and Computational Chemistry

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



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.


Thumbnail image of PALBO_RIBO_complete_FINAL_SUBMIT.pdf

Supplementary material

Thumbnail image of PALBO_RIBO_Supplementary_Material.pdf
PALBO RIBO Supplementary Material
Thumbnail image of PALBO_RIBO_234_cdk4_cdk6.pdf
PALBO RIBO 234 cdk4 cdk6
Thumbnail image of LAST_254_poses_SP_CDK6_with_20_stereisomers.txt
LAST 254 poses SP CDK6 with 20 stereisomers