alexa Virtual Screening of Ligand molecules for target protei
ISSN ONLINE(2319-8753)PRINT(2347-6710)

International Journal of Innovative Research in Science, Engineering and Technology
Open Access

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Research Article

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

Madhu Yadav1* and Gurmit Singh2
  1. Research Scholar, Bioinformatics.Department of Computational Biology & Bioinformatics, Sam Higginbottom Institute of Agriculture, Technology & Sciences (Deemed University), Allahabad-211007. U.P. INDIA.
  2. Ex-head and Professor. Department of Computer Science & IT. Sam Higginbottom Institute of Agriculture, Technology & Sciences (Deemed University), Allahabad-211007,INDIA.
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Abstract

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

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