Molecular Docking Approach Reveals The Potential Role Of Psidium Guajava Leaf Extract Compounds As Quorum-Sensing Inhibitors Targeting Pseudomonas Aeruginosa’s Lasr

Abstract

Quorum-sensing LasR antagonism is evolving as a primary focus in promising new antivirulence approaches for treating bacterial infections. Pseudomonas aeruginosa’s LasR is a target receptor for developing alternative medicines in chronic wounds because it acts as an autoinducer in biofilm formation. Our research aims to predict the biofunction of Psidium guajava leaf water extract as an inhibitor of the quorum-sensing LasR of Pseudomonas aeruginosa. The 3D structures of five bioactive compounds (quercetin, gallocatechin, esculin, 3-sinapoylquinic acid, ellagic acid) and N-3-Oxo-Dodecanoyl-L-Homoserine Lactone (as positive control) were obtained from the PubChem Database. The Protein Data Bank database is used to download LasR. The active site of the LasR protein was determined using Molegro Virtual Docker 5.0. The docking simulation uses Molegro Virtual Docker 5.0 and Discovery Studio program version 21.1.1 for visualization. The results showed that the five compounds could bind to LasR at the active site and substrate binding, leading to the compound’s potential as an antibacterial for Pseudomonas aeruginosa by inhibiting the quorum-sensing receptor LasR. The 3-sinapoylquinic acid-LasR complex shows the lowest binding energy, namely -311.2 kJ/mol.