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In silico Approach to Unveil Robust Anti-Vibrio parahaemolyticus Activity of Nano Complex

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Abstract

In shrimp aquaculture, a major economic loss due to the bacterial disease called acute hepatopancreatic necrosis disease (AHPND) infected by Vibrio parahaemolyticus and caused the highest mortality (100%). Many approaches have been addressed to control vibriosis diseases in the shrimp industry, such as water monitoring and replacements, management practices and use of antibiotics but not fully controlled. V. parahaemolyticus has important virulence factors such as thermostable direct hemolysin (TDH) and TDH-related hemolysin (TRH), both are strongly directly associated with pathogenicity. Materials can be designed to specifically target PirA, PirB, TDH, and TRH, offering a targeted and effective approach to prevent infections in aquaculture. In the present study, in silico approach to unveil the potential of nanomaterials (ZnO, CuO, Se, and Fe2O3) as inhibitors against the toxins and thermostable proteins of V. parahaemolyticus has been studied via molecular docking analysis, AutoDock paired an empirical free energy force field with a Lamarckian Genetic Algorithm was used. The interaction results were visualized using molecular graphics tool Chimera. The current work is focused on predicting the ligands (ZnO, CuO, Se, and Fe2O3 nanoparticles) interact with the toxin and thermostable proteins of V. parahaemolyticus. The conformations of ligands bonded to macromolecular proteins can be assessed with the use of computational docking. These findings may be used to develop novel strategies for halting as well as controlling V. parahaemolyticus infections.

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Funding

Ministry of Earth Sciences, Earth Science and Technology Cell (MoES/11-MRDFIESTC-MEB (SU)/2/2014 PCIII) & National Innovations on Climate Resilient Agriculture (NICRA), Indian Council of Agricultural Research (ICAR-F.No.2–13(8)/19–20 NICRA), Government of India for their financial support.

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Authors and Affiliations

  1. Centre for Ocean Research (DST-FIST Sponsored Centre), Sathyabama Institute of Science and Technology, Chennai, 600119, India

    Vinu Dayalan, Santhiya Panchalingam & Govindaraju Kasivelu

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  1. Vinu Dayalan
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  2. Santhiya Panchalingam
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  3. Govindaraju Kasivelu
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Contributions

Vinu D conceived, performed the experiments. Santhiya P performed the experiments, coordinated the study, and drafted the manuscript. Govindaraju K edited the manuscript and supervision.

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Correspondence to Govindaraju Kasivelu.

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Dayalan, V., Panchalingam, S. & Kasivelu, G. In silico Approach to Unveil Robust Anti-Vibrio parahaemolyticus Activity of Nano Complex. BioNanoSci. (2024). https://doi.org/10.1007/s12668-024-01325-z

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