Title:A Mechanistic Study of the Antibacterial Activity of Phytoconstituents of
Pyracantha crenulata by Using Molecular Docking Studies
Volume: 2
Author(s): Gunjan Bisht, Ankit Kumar Singh, Adarsh Kumar and Pradeep Kumar*
Affiliation:
- Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda
154001, India
Keywords:
Pyracantha crenulata, antibacterial, molecular docking, 3GBG, 6RVN, 3F2Q.
Abstract:
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.
