Discovery of natural products acting on inhibition of quorum sensing in bacteria by molecular docking study

Quorum sensing (QS) is a cell-cell communication system that regulates gene expression at threshold cell density and allows bacteria to response to extracellular signaling molecules (AIS). This system (QS) controls virulence in many human and plant pathogens. Antibiotics are one of the most effective treatments for bacterial infection. Because of the emergence of antibiotic-resistant bacteria, developing a novel antimicrobial agent is an important subject in scientific research. In this study, structure-based molecular docking was used in search and discovery of natural compounds acting on inhibition of QS system in bacteria. The database of more than 100 natural phenolic compounds selected based on previously reported QS inhibitor. Six receptors involved in QS system, such as: Lux R, Las I, Las R, Las A, Tra R, Pil T, were used for virtual screening, using Glide platform with using force field optimized the potential for liquid simulation (OPLS3). The Qikprop performed the calculation of ADME properties. For all molecular modeling, the Small-Molecular Drug Discovery Suite 2015-2(Schrodinger, LLC, New York, NY, 2016) was used. As results, several compounds showed good binding affinity to the targets. At least, five compounds of each target with the highest binding affinities, much more than Vitexin as positive controls, were selected as potent compounds. The computed docking score suggested that these compounds with the docking score range of -6.3 to -12.8 KJ/mol have a high tendency to inhibit QS and it seems that they can be good candidates for the in vitro inhibition tests of quorum sensing.

کلیدواژه ها:

Natural products ، Antimicrobial agent ، Quorum sensing ، Vitexi