IN SILICO SCREENING OF Syzygium myrtifolium FLAVONOID COMPOUNDS AS ANTI-BACTERIAL ACTIVITY
In Silico Screening of Syzygium myrtifolium Flavonoid Compounds
DOI:
https://doi.org/10.11594/jtls.12.03.02Abstract
acterial infection and antibiotic resistance are popular issues nowadays. Several previous reports performed antibacterial screening activities involving natural herbs and
synthetic drugs. Alanine racemase and transglycosylase are essential proteins for peptidoglycan membrane synthesis in bacteria and an alternative target for antibacterial
performance. This study identified six flavonoid compounds in Syzygium myrtifolium
to perform the antibacterial activity. In silico study was conducted for modelling flavonoids – protein complexes. Five flavonoids from S. myrtifolium were taken out of
the canonical smiles from the PubChem database and modelled three-dimensional
structure using ChemDraw and molView. Targeted protein, alanine racemase and
transglycosylase were downloaded from Protein Data Bank with ID 4WR3 and 1SLY.
Ligands and proteins were interacted by Molegro virtual Docker 5.0 and visualized
by Discovery studio version 21.1.1. Five flavonoids showed inhibition with alanine
racemase and transglycosylase in the same active sites of control and sodium benzoate. According to the binding energy, calopiptin performed the lowest binding energy
value in alanine racemase complexes, while 2-Propanone, 1,3-bis(5-nitro-2-furanyl)
showed the lowest value of four other flavonoids at transglycosylase complexes. The
type of interactions were electrostatic, hydrogen bonds, hydrophobic interactions and
unfavorable ones. Low binding energy and varied interaction types indicated tight of
ligand-protein interaction. In summary, five flavonoids inhibited alanine racemase
and transglycosylase, and the peptidoglycane membrane synthesis in bacteria might
be inferred.
Keywords: Alanine racemase, Flavonoids, In silico, Transglycosylase
Downloads
Published
Issue
Section
License
Copyright (c) 2022 Journal of Tropical Life Science

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
The work has not been published before (except in the form of an abstract or part of a published lecture or thesis) and it is not under consideration for publication elsewhere. When the manuscript is accepted for publication in this journal, the authors agree to automatic transfer of the copyright to the publisher.
Journal of Tropical Life Science is licensed under Creative Commons Attribution-NonCommercial 4.0 International License