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In Silico and In Vitro Investigation of Phytochemicals Against Shrimp AHPND Syndrome Causing PirA/B Toxins of Vibrio parahaemolyticus

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Abstract

In Southeast Asia, the penaeid shrimp aquaculture production faces a new pandemic bacterial disease called acute hepatopancreatic necrosis disease (AHPND). The highly profitable pacific white shrimp, Litopenaeus vannamei, has become a challenging species due to severe lethal infections. Recent research has identified a critical pathogen, Vibrio parahaemolyticus, which caused significant loss in the shrimp industry. The disease pathway involves a virulence plasmid encoding binary protein toxins (PirA/B) that cause cell death. The protein toxins were inherited and conjugatively transferred to other Vibrio species through a post-segregational killing system. In this study, “in silico” (Glide, 2021) analysis identified four phytocompounds as myricetin (Myr), ( +)-taxifolin (TF), (-)-epigallocatechin gallate (EGCG), and strychnine (STN) which could be most effective against both the toxins concerning its docking score and affinity. The interactions of complexes and the critical amino acids involved in docking were analyzed using the Discovery Studio (version 2016). Molecular dynamic studies showed lower root mean square deviations (RMSD) and improved stabilization of ( +)-taxifolin (TF) and (-)-epigallocatechin-3-gallate (EGCG) against both the protein toxins. The antibacterial potential of all four selected compounds had tested against pathogenic strains of V. parahaemolyticus through minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). The best MBC results were observed at concentrations of 1 mg/mL for EGCG and 1.25 mg/mL for TF. Moreover, the complete reduction of viable cell counts in the in vitro bactericidal activity had recorded after 24 h of incubation.

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Data Availability

The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

The authors gratefully acknowledge the institute, B. S. Abdur Rahman Crescent Institute of Science and Technology, for supporting this research.

Funding

This research was supported by the Indian Council of Medical Research (Project ID: 2020–4964) and Ayurveda, Yoga and Naturopathy, Unani, Siddha and Homoeopathy (AYUSH), India (28015/209/2015-HPC).

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Authors and Affiliations

  1. School of Life Sciences, B.S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, Tamil Nadu, India

    Jahangir Ahmed, Sneha Unnikrishnan, Logesh Radhakrishnan & Karthikeyan Ramalingam

  2. School of Pharmacy, B.S. Abdur Rahman Crescent Institute of Science and Technology, Chennai, Tamil Nadu, India

    Irfan Navabshan

  3. Department of Nutrition, Genetics and Biotechnology, ICAR—Central Institute of Brackishwater Aquaculture, Chennai, Tamil Nadu, India

    K.P. Kumaraguru Vasagam

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  1. Jahangir Ahmed
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Contributions

Jahangir Ahmed: data curation, formal analysis, investigation, methodology, writing—original draft. Sneha Unnikrishnan: data curation, formal analysis, investigation, writing—original draft. Irfan Navabshan: conceptualization, formal analysis, investigation, methodology. Logesh Radhakrishnan: conceptualization, dynamic analysis, molecular dynamic simulation. Kumaraguru Vasagam: conceptualization, investigation, data curation, formal analysis. Karthikeyan Ramalingam: conceptualization, supervision; validation; writing—review and editing.

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Correspondence to Karthikeyan Ramalingam.

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Ahmed, J., Navabshan, I., Unnikrishnan, S. et al. In Silico and In Vitro Investigation of Phytochemicals Against Shrimp AHPND Syndrome Causing PirA/B Toxins of Vibrio parahaemolyticus. Appl Biochem Biotechnol 195, 7176–7196 (2023). https://doi.org/10.1007/s12010-023-04458-1

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