Identification of novel selective antagonists for cyclin C by homology modeling and virtual screening

Abstract

Cancer is a global multidrug resistant calamity, demanding an urgent need to design a novel/potent anti cancer agent. CDK8, 3/cyclin C biosynthetic pathway plays a specific role in G 0/G 1/S phases of cell cycle. Cyclin C is identified as a potential anti cancer target candidate. In order to understand the mechanism of ligand binding and interaction between ligand and cyclin C, a 3D homology model for cyclin C is generated. The cyclin C binding groove can be checked by small ligand molecules leading to inhibition. Virtual screening of molecules from an online data base of ChemBank library throws light to arrive at possible inhibitors for cyclin C inhibition. The molecules with better docking scores and acceptable ADME properties were prioritised to obtain potential lead molecules as cyclin C inhibitors.