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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.

SUBMITTER: Sahu SK

PROVIDER: S-EPMC3489096 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature

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

Sahu Sunil Kumar SK Kathiresan Kandasamy K Singh Reena R Senthilraja Poomalai P

Bioinformation 20120921 18

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 Avic ...[more]

PMID: 23144547

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Project description:White Spot Syndrome Virus (WSSV) is the most damaging pathogen in terms of production and economic losses for the shrimp sector world-wide. Estimation of heritability for WSSV resistance was made in this study to obtain necessary parameter inputs for broadening the breeding objectives of an ongoing selective breeding programme for Whiteleg shrimp (Liptopenaeus vannamei) that has focussed exclusively on improving growth performance since 2014. The present study involved a disease challenge test experiment using a total of 15,000 shrimps from 150 full- and half-sib families (100 individuals per family). Survival rates were recorded at six different experimental periods: 1-3 days (S1), 1-5 days (S2), 1-7 days (S3), 1-9 days (S4), 1-12 days (S5), and 1-15 days (S6) and were used as measures of WSSV resistance. There was significant variation in WSSV resistance among families studied. Quantitative-real time PCR (qPCR) analysis showed that the amount of viral titer (viral load) was significantly lower in high than low resistance families. Analyses of heritability were carried out using linear mixed model (LMM) and threshold logistic generalized model (TLGM). Both linear and threshold models used showed that the heritability (h2) for WSSV resistance was moderate in the early infection phases (S1-S4), whilst a low h2 value was observed for survival after 12 and 15 days of the challenge test (S5 and S6). The transformed heritabilities for WSSV resistance ranged from 1 to 31% which were somewhat lower than those estimated on the liability scale. Genetic correlations between survival rates measured over six different days post-infection were high and positive (0.82-0.99). The phenotypic correlations ranged from 0.31 ± 0.01 to 0.97 ± 0.01. The genetic correlations between body weights and WSSV resistance were negative. Our results on the heritability and genetic correlations show that improvement of WSSV resistance can be achieved through selective breeding in this population of Whiteleg shrimp.

Project description:Cell surface display using the yeasts Saccharomyces cerevisiae and Pichia pastoris has been extensively developed for application in bioindustrial processes. Due to the rigid structure of their cell walls, a number of proteins have been successfully displayed on their cell surfaces. It was previously reported that the viral binding protein Rab7 from the giant tiger shrimp Penaeus monodon (PmRab7) and its binding partner envelope protein VP28 of white spot syndrome virus (WSSV) could independently protect shrimp against WSSV infection. Thus, we aimed to display these two proteins independently on the cell surfaces of 2 yeast clones with the ultimate goal of using a mixture of the two clones as an orally deliverable, antiviral agent to protect shrimp against WSSV infection. PmRab7 and VP28 were modified by N-terminal tagging to the C-terminal half of S. cerevisiae α-agglutinin. DNA fragments, harboring fused-gene expression cassettes under control of an alcohol oxidase I (AOX1) promoter were constructed and used to transform the yeast cells. Immunofluorescence microscopy with antibodies specific to both proteins demonstrated that mutated PmRab7 (mPmRab7) and partial VP28 (pVP28) were localized on the cell surfaces of the respective clones, and fluorescence intensity for each was significantly higher than that of control cells by flow cytometry. Enzyme-linked immunosorbant assay (ELISA) using cells displaying mPmRab7 or pVP28 revealed that the binding of specific antibodies for each was dose-dependent, and could be saturated. In addition, the binding of mPmRab7-expressing cells with free VP28, and vice versa was dose dependent. Binding between the two surface-expressed proteins was confirmed by an assay showing agglutination between cells expressing complementary mPmRab7 and pVP28. In summary, our genetically engineered P. pastoris can display biologically active mPmRab7 and pVP28 and is now ready for evaluation of efficacy in protecting shrimp against WSSV by oral administration.

Dataset Information

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

Publications

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

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