Virtual Screening of Ligand molecules for target protein CYP26A1 by using AutoDock-Vina

摘要

Screening of ligand molecules for target protein using computer-aided docking is a critical step in rational drug discovery. Based on this circumstances ,we attempted to develop a virtual screening application system, named VSDK virtual Screening by Docking, which can function under windows and linux both platform. The predicted model of Cytochrome P450 (CYP26A1) was used for virtual screening against the NCI diversity Subset-III ligand databases , which contain 1597 compounds. Based on the docking energy scores, it was found that top four ligands i.e. ZINC03916235, ZINC01855333, ZINC03830627, ZINC01629596 were having lowest energy scores which reveal higher binding affinity towards the active site of CYP26A1. These ligands might act as potent inhibitors for the CYP26A1.