DOCKING AND MOLECULAR DYNAMICS STUDIES ON CHROMONE BASED CYCLIN DEPENDENT KINASE-2 INHIBITORS

Many chromone analogues have been reported as cyclin dependent kinase-2 inhibitors. Falvoperidol, a flavones alkaloid is currently under clinical investigations. In order to study the binding mode, structural requirement of such inhibitors, docking with Autodock 4.2 and molecular dynamics studies with gromacs 4.6.3 was undertaken. The ligands 2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy6- methyl-4H-chromen-4-one, baicalin, fisetin, flavoperidol, genestein, P-276-00, quercetin and rohitukine were used in the studies. Hydrogen bond acceptors or donors were found essential at 2 and 3rd position of chromone ring. Favourable coulombic interactions are also crucial in deciding the potency of such chromone based CDK2 inhibitors.