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

Subject Areas : Biotechnological Journal of Environmental Microbiology

S. Shirin Shahangian ¹ (Department of Biology, Faculty of Basic Sciences, University of Guilan, Rasht, Iran)

Received: 2022-11-16 Accepted : 2022-12-03 Published : 2024-02-10

Keywords: Non-steroidal Anti-Inflammatory Drugs, LasI, LasR, Molecular docking simulation,

Abstract :

Most of the 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. The 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 the quorum sensing system of P. aeruginosa. Optimized structures of ligands and receptors were subjected to molecular docking simulations, applying the 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, the binding energy of diclofenac sodium was more negative for LasR, showing its higher affinity for the 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 the downregulation of some virulence factors genes. Therefore, diclofenac sodium can be considered a potent inhibitor of quorum sensing in P. aeruginosa.