Title: Identification of potent bioactive molecules to prevent white spot syndrome virus infection in shrimps (Penaeus monodon) through computational analysis

Authors: Mayukh Mitra; Ajoy Mallik

Addresses: Ramakrishna Mission Vivekananda Centenary College, Rahara, Kolkata, West Bengal, 700118, India ' Ramakrishna Mission Vivekananda Centenary College, Rahara, Kolkata, West Bengal, 700118, India

Abstract: White spot syndrome virus (WSSV), the main causative agent of white spot disease (WSD), is prevalent in aquatic crustaceans but exhibits the most virulent effects in penaeid shrimps. A highly ubiquitous interaction takes place between the viral envelope protein VP28 of WSSV and Rab7 of Penaeus monodon which helps WSSV to escape from the late endosomal vesicle before it becomes too acidic for it to survive. Through in-sillico molecular docking analysis we identified that some residues of the effector loop of Rab7 play a major role in its interaction with VP28. Three bioactive molecules were identified by computational analysis in AutoDock Vina which target the effector loop or residues interacting with it and thus might hinder the escape route of WSSV leading to reduction of the virulence of the virus.

Keywords: white spot syndrome virus; WSSV; black tiger shrimp; Penaeus monodon; VP28; envelope protein; Rab7; AutoDock; interaction; effector loop; ligands; active sites.

DOI: 10.1504/IJBRA.2023.133705

International Journal of Bioinformatics Research and Applications, 2023 Vol.19 No.3, pp.213 - 231

Received: 30 Mar 2023
Accepted: 19 Jul 2023
Published online: 29 Sep 2023 *

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