Reverse-docking study of a new indeno[1,2-b]pyran skeleton: Target investigation

Abstract

The reverse-docking of a new indeno[1,2-b] pyran skeleton on a panel of 25 protein targets is described. Reverse-docking analysis was performed by using AutoDockTools-1.5.6. The parameters used for the docking analysis are binding energy (∆G), inhibition constant (Ki), Van der waals energy (vdw), torsional energy (Tors), intermolar energy (U) and H-Bond interactions (binding affinity). The 25 targets were retrieved from Protein Data Bank in pdb format. The comparative inhibition activity was analyzed by inhibition constant (Ki) and H-Bond interactions. The reverse-docking analysis reveals that the Vascular Endothelial Growth Factor Receptor 2 protein (VEGFR2) followed by the Disintegrin and Metalloprotease protein (ADAMTS-5) gave the best binding affinites and could therefore be the biological targets of this new indeno[1,2-b] pyran skeleton. Three other proteins, the Cyclin-dependent kinase 9 (CDK9), the Serine/threonine-protein kinase (PLK-2) and the Receptor tyrosine-protein kinase (HER2) showed that they could also be involved with small contributions in the whole antiproliferative activity of compound 5.