Design, synthesis, and anticancer evaluation of novel coumarin/thiazole congeners as potential CDK2 inhibitors with molecular dynamics
Samir Bondock, Nada Alabbad, Aisha Hossan, Moaz M. Abdou, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Nada M. Mohamed
Abstract
of 4.5 and 5.4 μM, respectively. Molecular docking simulations supported the assumption of inhibiting CDK2 by preserving the crucial interaction pattern with the hinge ATP site and the surrounding hydrophobic (HPO) side chains. Furthermore, molecular dynamics simulations of 5c and 6c established satisfactory stability and affinity within the CDK2 active site.
Topics & Concepts
CoumarinThiazoleChemistryCombinatorial chemistryMolecular dynamicsStereochemistryComputational chemistryOrganic chemistrySynthesis and biological activityClick Chemistry and ApplicationsSynthesis and Characterization of Heterocyclic Compounds