Computational insights of Catharanthus roseus phytochemicals against putative proteins of pathogenic Yersinia ruckeri to combat red mouth disease in salmonid fishesJournal of Molecular Chemistry​

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

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

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 

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Journal of Molecular Chemistry