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Current Chinese Chemistry


ISSN (Print): 2666-0016
ISSN (Online): 2666-0008

Research Article

A Mechanistic Study of the Antibacterial Activity of Phytoconstituents of Pyracantha crenulata by Using Molecular Docking Studies

Author(s): Gunjan Bisht, Ankit Kumar Singh, Adarsh Kumar and Pradeep Kumar*

Volume 2, Issue 3, 2022

Published on: 16 September, 2022

Article ID: e220722206994 Pages: 20

DOI: 10.2174/2666001602666220722112558


Background: Bacteria cause various infections and are a threat to the health system. This threat is increased due to the resistance of bacteria towards antibacterial drugs. Plants are an important source of drugs including antibacterial agents. Pyracantha crenulata is one important plant known for its different medicinal uses. It contains different phytoconstituents responsible for its medicinal properties.

In cholera, ToxT (PDB ID: 3GBG) regulates the expression of virulence factors in Vibrio cholerae. FtsZ (PDB ID: 6RVN) is a protein involved in cell division and septal wall synthesis in bacteria. MurA (PDB ID: 3SWQ) is critical for the biosynthesis of the bacterial cell wall. Flavin mononucleotide (FMN) (PDB ID: 3F2Q) is involved in the biosynthesis and transport of several protein cofactors. In most of the studies on phytoconstituents, the mechanism of action is not described. Therefore, in this study, the above target proteins were selected and specific target inhibitors were used as standard drugs. In light of the above-mentioned facts, we have proposed a mechanism of antibacterial action of phytoconstituents of Pyracantha crenulata based on molecular docking studies.

Objective: To propose a mechanism of antibacterial action of phytoconstituents of Pyracantha crenulata based on molecular docking studies.

Methods: Molecular docking studies of phytoconstituents of Pyracantha crenulata were performed using the Maestro 12.8 module of Schrodinger software.

Results: Molecular docking results indicated that many constituents including rutin and phloridzin had better dock scores than standard drugs against different antibacterial targets.

Conclusion: From the molecular docking, different constituents may act as good inhibitors of different proteins like phloridzin may act as potent inhibitors of 3GBG, 6RVN, and 3SWQ, which can be used further for the development of new antibacterial agents.

Keywords: Pyracantha crenulata, antibacterial, molecular docking, 3GBG, 6RVN, 3F2Q.

Graphical Abstract
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