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
1 - گروه بیولوژی ، دانشکده علوم پایه ، دانشگاه گیلان ، رشت ، ایران
Keywords: LasI, LasR, Non-steroidal anti-inflammatory drugs, Molecular docking simulation,
Abstract :
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.