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Research Journal of Pharmacy and Technology
Year : 2017, Volume : 10, Issue : 8
First page : ( 2497) Last page : ( 2500)
Print ISSN : 0974-3618. Online ISSN : 0974-360X.
Article DOI : 10.5958/0974-360X.2017.00441.3

Docking studies of Benzisoxazole analogues in White Spot Syndrome Virus

Arunkumar T.1,*, Ebby Ann Feba1, Narendrakumar G.2

1Department of Bioinformatics, School of Bio and Chemical Engineering, Sathyabama University, Chennai, 600119

2Department of Biotechnology, School of Bio and Chemical Engineering, Sathyabama University, Chennai, 600119

*Corresponding Author E-mail: ap_arunkumar@yahoo.com

Online published on 26 March, 2018.

Abstract

Objectives

The White Spot Syndrome Virus (WSSV) is the contagious and lethal disease that causes high mortality rates in shrimps. Effective tools and techniques exist to determine how serious of a problem it can be and to moderate its impact at this time.

Method

The Crystal Structure of Envelope Protein VP28 from WSSV was downloaded from the protein data bank (PDB) a database for the three-dimensional of proteins with PDB ID 2ED6 with the sequence length of 2040 amino acid residues. The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug. The ligand for target protein zonisamide (1, 2-benzoxazol-3-ylmethanesulfonamide) is a compound downloaded from the DrugBank database. binding site of the receptor molecule is predicted using Discovery studio, a software suite for simulating small and macromolecular systems developed by Accelrys.

Results

Based on the target structure Crystal Structure of Envelope Protein VP28 and the ligand compound zonisamide the 64-binding site was identified using discovery studio and in that 10th site was reported as an active binding site which is having high scoring function. Active site is done for all the analogues in the 10th site. 293 analogs 72 ligand ADMT satisfy-pharmophore using hiphop hypothesis 10 using rank. Ligand fit identification docking 159 poses were obtained-rank 5 used as results-PLP value Jain score PMF Dock score rotation bond of the ligand internal energy.

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Keywords

White spot syndrome virus, Benzisoxazole, Docking-ligand fit.

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