Structured based molecule design is utilized to identify potent inhibitors of a Kinase family that collectively functions as key regulators of cell cycle. Our approach uses virtual molecular screening methods to indentify and refine chemical entities that act as inhibitors and increase the success rate of discovering potent and selective molecules that can be future drugs to incurable diseases like Cancer. The active pockets of the CDK’s are unique in terms of size, shape and amino acid composition. Benzofuranone based series of molecules designed virtually and docked to CDK4 mimic CDK2 crystal structure having PDB reference number 1GII.
Using flexible ligand – rigid enzyme docking techniques, the binding energy values (?G kcal/mol) of various conformations of 2-Benzylidene-benzofuran-3-one based molecules are evaluated. The best-selected conformations and their binding energies values along with cluster results are explained in detail.
From these initial studies and through iterative rational drug design process, more potent, selective, and most importantly, chemically unique Substituted 2-Benzylidines-Benzofuran-3-one based compounds have been identified as an effective CDK inhibitors.
Cite this article:
Sunil H. Ganatra, Shilpa A. Gurjar. Structure-Based Studies of 2-Bezylidine-Benzofuran-3-One Class of Compounds as the Cyclin Dependent Kinases (CDKs) Inhibitor. Asian J. Research Chem. 5(6): June, 2012; Page 712-717.