In silico Study of New Vascular Endothelial Growth Factor Receptor Inhibitors for The Treatment of Hepatocellular Carcinoma

Abstract

Novel therapeutics are desperately needed for the difficult-to-treat and very lethal malignancy known as hepatocellular carcinoma (HCC). The first drug now authorized for the treatment of individuals with advanced HCC is sorafenib. To find novel Vascular Endothelial Growth Factor Receptor Inhibitors as prospective candidate therapeutics for HCC, an in-silico technique was used in this case. Docking investigations were conducted using the GOLD Suite (v. 5.7.1) from the Cambridge Crystallographic Data Centre (CCDC). The docking/scoring methods of CCDC were validated by reproducing the docking interactions and poses of Sorafenib. Based on their PLP fitness, compounds I–X and sorafenib were graded for their ability to inhibit VEGF. Compounds II, III and VIII among other ligands exhibit higher binding energies than the standard drug sorafenib that give PLP fitness value (80.4).