Antiquorum Sensing Activity of Copper Nanoparticle in Pseudomonas aeruginosa : An In Silico Approach

In recent years, there is an increase in drug resistance in microbes and this has led to search of new antivirulence drugs, to inhibit these drug-resistant bacteria; there is a need to discover new agents for development of therapeutic antibiotics. Quorum quenching is the inhibition of quorum sensing (QS) signaling molecules. QS plays an effective role in virulence development. In Pseudomonas aeruginosa, the proteins LasI synthase (PDB ID: 1RO5), LasR (PDB ID: 2UV0), RhlI synthase and RhlR are involved in QS signaling. Several nanoparticles have received considerable attention as a new source of QS inhibitory agents, so the present study aims to validate the interaction of copper ion nanoparticle with the QS signaling proteins in P. aeruginosa using an in silico approach. In this study, computational insights into the role of copper ion nanoparticles inhibiting QS signaling have been performed by docking the nanoparticle on proteins which are involved in QS sensing. Docking studies are performed using AUTODOCK 4.2, and the molecular dynamic simulations and MM/PBSA were performed for the validation of interactions of the copper ion with the protein. Simulation studies and binding energies for copper nanoparticle are quite well for all the four proteins as compared to gingerol which is the known inhibitor of QS signaling. It has been concluded that copper nanoparticle may act as a QS signaling inhibitor and can be useful in inhibiting the growth of P. aeruginosa.