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



Sunil Kumar Sahu1, Kandasamy Kathiresan1*, Reena Singh1 & Poomalai Senthilraja2



1Centre of Advanced study in Marine Biology, Faculty of Marine Sciences, Annamalai University, Parangipettai - 608 502, Tamil Nadu, India; 2Department of Zoology, Annamalai University, Annamalai Nagar, Chidambaram - 608 002, Tamil Nadu, India.


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Received March 03, 2012; Accepted May 27, 2012; Published September 21, 2012



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 marina-derived 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.



White spot syndrome virus (wssv), VP28 envelope protein, mangroves, Avicennia marina, molecular docking, phytochemicals



Sahu et al. Bioinformation 8(18): 897-900 (2012)

Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.