In-silico Analysis of Chemical Interaction Space Governed by Diclofenac Sodium and Las Quorum Sensing Receptors in Pseudomonas aeruginosa

Biotechnological Journal of Environmental Microbiology

دوره 1، شماره 4، فروردین 2023

نوع مقاله: Original Article

شناسه دیجیتال (DOI): 10.30495/bioem.2024.2004055.1025

نویسنده

S. Shirin Shahangian^*

Department of Biology, Faculty of Basic Sciences, University of Guilan, Rasht, Iran

چکیده

Most of pathogenic characteristics of Pseudomonas aeruginosa, a very well-known opportunist gram-negative bacteria, are modulated by its quorum sensing systems. Therefore, blocking quorum sensing pathways can be used as a strategy to confront P. aeruginosa. Non-steroidal anti-inflammatory drugs are among the most popular chemicals used as therapeutics against microbial infections. Chemical interaction space of diclofenac sodium, a well-known non-steroidal anti-inflammatory drug, has been investigated herein against two major receptors (LasI and LasR) involved in quorum sensing system of P. aeruginosa. Optimized structures of ligands and receptors were subjected to molecular docking simulations, applying AutoDock Vina plugin available in PyRx software. Results obtained from docking and non-covalent interaction space analyses revealed suitable binding energies against both LasI and LasR receptors. However, binding energy of diclofenac sodium was more negative for LasR, showing its higher affinity for LasR receptor. Finally, based on our results, it is suggested that diclofenac sodium has a good potential to bind both LasI and LasR receptors. This, in turn, can followed by downregulation of some virulence factors genes. Therefore, diclofenac sodium can be considered as a potent inhibitor of quorum sensing in P. aeruginosa.

کلیدواژه‌ها

LasI؛ LasR؛ Non-steroidal anti-inflammatory drugs؛ Molecular docking simulation