title: Molecular docking analyses of Avicennia marinaderived phytochemicals against white spot syndrome virus (WSSV) envelope protein-VP28.
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.
authors.affiliation: Centre of Advanced study in Marine Biology, Faculty of Marine Sciences, Annamalai University, Parangipettai - 608 502, Tamil Nadu, India.
authors.forename: Sunil Kumar
authors.initials: SK
authors.lastname: Sahu
authors.forename: Kandasamy
authors.initials: K
authors.lastname: Kathiresan
authors.forename: Reena
authors.initials: R
authors.lastname: Singh
authors.forename: Poomalai
authors.initials: P
authors.lastname: Senthilraja
keywords: Avicennia marina; Mangroves; Molecular docking; Phytochemicals; VP28 envelope protein; White spot syndrome virus (wssv)