Molecular docking analyses of Avicennia marinaderived phytochemicals against white spot syndrome virus (WSSV) envelope protein-VP28.

Sunil Kumar Sahu,Reena Singh,Kandasamy Kathiresan,Poomalai Senthilraja

doi:10.6026/97320630008897

Abstract

White spot syndrome (WSS) is one of the most common and most disastrous diseases of shrimp worldwide. It causes up to 100% mortality within 3 to 4 days in commercial shrimp farms, resulting in large economic losses to the shrimp farming industry. VP28 envelope protein of WSSV is reported to play a key role in the systemic infection in shrimps. Considering the most sombre issue of viral disease in cultivated shrimp, the present study was undertaken to substantiate the inhibition potential of Avicennia marinaderived phytochemicals against the WSSV envelope protein VP28. Seven A. marina-derived phytochemicals namely stigmasterol, triterpenoid, betulin, lupeol, avicenol-A, betulinic acid and quercetin were docked against the WSSV protein VP28 by using Argus lab molecular docking software. The chemical structures of the phytochemicals were retrieved from Pubchem database and generated from SMILES notation. Similarly the protein structure of the envelope protein was obtained from protein data bank (PDB-ID: 2ED6). Binding sites were predicted by using ligand explorer software. Among the phytochemicals screened, stigmasterol, lupeol and betulin showed the best binding exhibiting the potential to block VP28 envelope protein of WSSV, which could possibly inhibit the attachment of WSSV to the host species. Further experimental studies will provide a clear understanding on the mode of action of these phytochemicals individually or synergistically against WSSV envelope protein and can be used as an inhibitory drug to reduce white spot related severe complications in crustaceans.

Highlights

White spot syndrome virus (WSSV) causes the dreadful disease in crustaceans and cripples the fast growing aquaculture industry [1]
Retrieval of protein Structure The target envelope protein VP28 of White spot syndrome virus [11] (PDB ID: 2ED6), having the resolution of 2.0Ao was retrieved from the protein data bank (PDB)
Phytochemicals screened Seven phytochemicals namely stigmasterol, triterpenoid, betulin, lupeol, avicenol-A, betulinic acid and quercetin identified from A. marina of the coastal mangrove ecosystems [7, 12,13,14] were screened against the VP28 envelope protein

Summary

Background

White spot syndrome virus (WSSV) causes the dreadful disease in crustaceans and cripples the fast growing aquaculture industry [1]. WSSV belonging to the family nimaviridae is an enveloped, non-occluded, rod-shaped DNA virus infecting penaeid shrimps and other crustaceans. Envelope proteins play a critical role during early events of virus infection, especially in attachment in many host species. VP28 envelope protein of WSSV plays a key role in the systemic infection in shrimp [1]. Avicennia marina (Forssk.) Vierh, is a predominant tree species of mangrove forests, and widely distributed along tropical and subtropical coastlines [9] This mangrove plant has been traditionally used for treatment of rheumatism, small pox, ulcers and other ailments [10]. Docking methods Argus Lab 4.0.1, most common and freely available software was used for docking analysis (to calculate the binding energy requirements of different ligands with VP28 envelope protein of WSSV). The predicted binding sites, based on the binding energy, and amino acids make up the binding cavity

Discussion

Conclusion:

Findings

Acknowledgement: