期刊名称：International Journal of Innovative Research in Science, Engineering and Technology
印刷版ISSN：2347-6710
电子版ISSN：2319-8753
出版年度：2013
卷号：2
期号：9
页码：4915
出版社：S&S Publications
摘要：Screening of ligand molecules for target protein using computer-aided docking is a critical stepin rational drug discovery. Based on this circumstances ,we attempted to develop a virtual screeningapplication system, named VSDK virtual Screening by Docking, which can function under windows andlinux both platform. The predicted model of Cytochrome P450 (CYP26A1) was used for virtualscreening against the NCI diversity Subset-III ligand databases , which contain 1597 compounds. Basedon 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 affinitytowards the active site of CYP26A1. These ligands might act as potent inhibitors for the CYP26A1.
