“Molecular Dynamics Simulations Reveal Key Residue Differences Contributing to CDK4/6 Inhibitor N1J Selectivity over CDK1/2”

https://pubmed.ncbi.nlm.nih.gov/38112295

This study used molecular dynamics simulations and free energy calculations to investigate the selectivity of the CDK4/6 inhibitor N1J for CDK4/6 over CDK1/2, revealing that differences in key residues contribute to the inhibitor’s selectivity and providing insights for the development of more selective CDK4/6 inhibitors.