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image of In Silico Identification of Emblica officinalis Compounds Inhibiting Thermolabile Hemolysin from Vibrio alginolyticus in Shrimp

Abstract

Background

Thermolabile hemolysin (TLH) is a key virulent protein of , known for its hemolytic and phospholipase activities, leading to shrimp vibriosis disease. It has been suggested as a potential therapeutic candidate for vibriosis therapy.

Methods

Computational studies, including molecular docking, toxicity analysis, and molecular dynamics (MD) simulations, were conducted to investigate the inhibition of the phospholipase activity of TLH by phytochemicals from .

Results

Out of the twenty-nine compounds, the top three, including Ellagic acid (CID 5281855), Quercetin (CID 5280343), and Kaempferol (CID 5280863), were sorted based on their highest molecular docking scores of -9.2, -8.9, and -8.8, respectively. Subsequently, molecular dynamics (MD) simulations of these selected leads were performed to observe the structural stability of these compounds in the binding sites of TLH protein. The MD simulation outcomes indicated that all three compounds demonstrated superior stability throughout 100 nanoseconds compared to the control compound Resveratrol. The molecular simulation results suggest stable interactions, with average root-mean-square deviation (RMSD) and root-mean-square fluctuation (RMSF) values of 1-2 Å and 0-3 Å. Pharmacokinetic and toxicity analyses were conducted to evaluate the suitability and toxicity of these selected compounds. All top three compounds passed the Lipinski rule, and toxicity criteria.

Conclusion

Therefore, these compounds have the potential to serve as effective therapeutics for controlling infection in shrimp.

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In Silico Identification of Emblica officinalis Compounds Inhibiting Thermolabile Hemolysin from Vibrio alginolyticus in Shrimp
Bentham Science Publishers ; https://doi.org/10.2174/0115734099342492250120114644
/content/journals/cad/10.2174/0115734099342492250120114644
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illustrates the twenty-nine (29) compounds of with their identity, chemical name, molecular weight, chemical formula, two-dimensional (2D) structure, and molecular docking scores.

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  • Article Type:     Research Article
Keywords: ADMET ; Shrimp ; vibriosis ; Vibrio alginolyticus ; Emblica officinalis ; in-silico ; gooseberry ; toxicity ; MD simulation

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