Open AccessIn silico Analysis of Plant Based Quorum Sensing Inhibitor against Chromobacterium violaceum CviR
Author(s) -
P. Nandini,
P. Sankar Ganesh,
A. S. Smiline Girija,
J. Vijayashree Priyadharshini
Publication year - 2021
Publication title -
journal of pharmaceutical research international
Language(s) - English
Resource type - Journals
ISSN - 2456-9119
DOI - 10.9734/jpri/2021/v33i48b33284
Subject(s) - chromobacterium violaceum , quorum sensing , protein data bank (rcsb pdb) , docking (animal) , pubchem , in silico , protein data bank , dock , stereochemistry , ligand (biochemistry) , chemistry , biofilm , biology , computational biology , biochemistry , bacteria , protein structure , receptor , gene , genetics , medicine , nursing
Background: Chromobacterium violaceum (C. violaceum), a Gram-negative, facultative anaerobic, non-sporing coccobacillus has a quorum-sensing system consisting of CviI/CviR, a homologous gene. Quorum sensing (QS) is a mechanism of intercellular communication in bacteria that received substantial attention as an alternate strategy for combating bacterial resistance and the development of new anti-infective agents.
Methods: DATA SET Information of photochemical from the natural source deposited as a machine readable format in PubChem database was utilized to retrieve the compound for the study. To study ligand - receptor interactions, docking paves way to accomplish the protein ligand interaction was docked through rigid docking CviR protein (PDB ID: 3QP5) was prepared and energy minimized to evaluate the best affinity among the complex.
Results: The results showed that the Alpha.,2.Alpha.- Epoxy-1.Beta.- Methyl Cholesta-4,6- Dien-3-One had high affinity for CviR receptor protein and Alpha.,2.Alpha.- Epoxy-1.Beta.- Methyl Cholesta-4,6- Dien-3-One binds to the active site of CviR with binding energy of -9.6 kcal/mol.
Conclusion: Overall study concluded that 1. Alpha., 2. Alpha.- Epoxy-1.Beta.-Methyl Cholesta-4,6-Dien-3-One with highest binding affinity for the CviR protein possessing strong inhibitory binding interaction. Hence, we concluded that 1.Alpha.,2.Alpha.-Epoxy-1.Beta.- Methyl Cholesta-4, 6-Dien-3-One good serves as potential an anti-quorum sensing molecule for treating C. violaceum infection.