Computational insights of Catharanthus roseus phytochemicals against putative proteins of pathogenic Yersinia ruckeri to combat red mouth disease in salmonid fishes

Authors

Keywords:

Catharanthus roseus, Yersinia ruckeri, Molecular docking, Phytochemicals, Pseudokopsinine, Kinase Inhibitor, ADME/T, Homology, Molecular Simulations

Abstract

Yersinia ruckeri is a Gram-negative rod-shaped bacterium that causes enteric red mouth disease explicitly in salmonid fishes such as Rainbow trout and other common fishes like Labeo rohita and Catla catla. This disease is proven to increase the mortality rates of infected fish, which has many significant health benefits for human beings. Indian ethno-botanical plant like Catharanthus roseus are rich in secondary metabolites and phytochemicals. Bioinformatics approach is applied in our study to find therapeutic agents that could inhibit the pathogenic proteins in the causative agent. Docking techniques have deciphered that the phytochemical Pseudokopsinine originating from the plant Catharanthus roseus shows a significant inhibition potential of -9.4 kcal/mol, -10.6 kcal/mol, -11 kcal/mol with the proteins, Tyrosine-protein phosphatase YopH (PDB ID-1LYV), Putative stringent starvation protein A (PDB ID-1YY7) and Serine acetyltransferase respectively. Pseudokopsinine fulfils practically all of the factors taken into account in ADME/T analysis. Therefore, this insilico phytochemical approach could be utilized as an aid to prevent the enteric red mouth disease in the salmonid fishes.

URN:NBN:sciencein.jmc.2024.683            

Author Biographies

  • Anushka Das, Vellore Institute of Technology

    School of Bio Sciences and Technology

  • B Stany, Vellore Institute of Technology

    School of Bio Sciences and Technology

  • Shatakshi Mishra, Vellore Institute of Technology

    School of Bio Sciences and Technology

  • Kritika Srivastava, Vellore Institute of Technology

    School of Bio Sciences and Technology

  • Sathvika Kamaraj, Vellore Institute of Technology

    School of Bio Sciences and Technology

  • Suneetha Vuppu, Vellore Institute of Technology

    Professor, School of Bio Sciences and Technology

phytochemicals molecular modeling

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Published

2023-10-29

Issue

Section

Molecular Simulations

URN

How to Cite

Computational insights of Catharanthus roseus phytochemicals against putative proteins of pathogenic Yersinia ruckeri to combat red mouth disease in salmonid fishes. (2023). Journal of Molecular Chemistry, 4(1), 683. https://pubs.thesciencein.org/journal/index.php/jmc/article/view/a683

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