Bio-Mechanism Inhibitory Prediction of β-Sitosterol from Kemangi (Ocimum basilicum L.) as an Inhibitor of MurA Enzyme of Oral Bacteria: In vitro and in silico Study.

Ida Ayu EvangelinaYetty HerdiyatiAvi LavianaRasmi RikmasariCucu Zubaedahnull AnisahDikdik Kurnia

Published in: Advances and applications in bioinformatics and chemistry : AABC (2021)

The compound, isolated from O. basilicum L. leaf, was determined as β-sitosterol, which has the molecular formula C29H50O. The antibacterial activity of β-sitosterol by in vitro assay showed weak antibacterial activity, yet exhibited the potential to inhibit the biosynthesis of peptidoglycan and prevent bacteria cell wall formation by inhibiting MurA and SrtA activity via docking simulation.

Keyphrases

cell wall
silver nanoparticles
molecular docking
molecular dynamics
signaling pathway
molecular dynamics simulations
high throughput
human milk
small molecule
human health
single molecule
virtual reality