STM Journals Peer-reviewed research from Consortium e-Learning Network

Research and Reviews : A Journal of Biotechnology

A Molecular Docking Approach for Unlocking the Potential of Bryophyllum peltatum Phytochemicals for Targeting Multiple Proteins in Mumps Treatment

  1. S. Yogashree
  2. Samiksha Bhor

Abstract

Objective: The Mumps virus is the source of the infectious illness mumps. It affects the parotid glands that make saliva. Swelling of this gland can cause severe pain in an individual. Finding the ADME qualities of several B. peltatum phytochemicals and determining which of these compounds may have the ability to prevent the mumps disease are the main objective of this investigation. Methods: The structure of Hemagglutinin-neuraminidase (HN) protein, was extracted from PDB. Molecular docking of this target protein along with ten different phytocompounds of B.peltatum was performed and its binding affinity was determined using PyRx and auto dock. Ramachandran plot was useful in analyzing the conformation of amino acid in protein. Furthermore, the physiochemical aspect of the ligand was found using ADME. Result: From the ten compounds, top 5 compounds showed highest biding affinity they are Quercetin, kaempferol, Caffeic acid, Ferulic acid, alpha amyrin and their ADME properties were analyzed. Out of 5, 2 compounds showed good ADME properties compared to others, these are Caffeic acid, and Ferulic acid. Conclusion: Current study shows that Caffeic acid and Ferulic acid can be reasonably effective against MD. Although there is always a room to do further research on this in future.
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