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Research and Reviews : Journal of Computational Biology Original Research

In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target

  1. Charith R. Department of Bioinformatics, University of Agricultural Sciences, Gandhi Krishi Vignana Kendra, Bengaluru

Abstract

Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection.

Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological analysis using SwissADME, and toxicity analysis using pkCSM.

Results: The results highlighted caryophyllenol II as the most promising inhibitor, with a binding affinity of -6.7 kcal/mol, suggesting a strong interaction with the target protein. Geranic acid also exhibited notable binding affinity, but to a lesser extent.

Conclusion: Caryophyllenol II emerged as a lead compound for further development as an antiviral agent against monkeypox due to its better binding affinity to MPXV poxin. These findings show the potential of natural phytocompounds as therapeutic agents against viral infections and contribute to the ongoing efforts in antiviral drug discovery.

Keywords

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