Inhibitory properties of enzymes involved in the Quorum Sensing process in Pseudomonas aeruginosa by molecular modeling

Background and Aim : Quorum Sensing is a bacterial communication mechanism that regulates the production of many pathogenic factors, including the formation of pigments and the ability to form biofilms that are essential for chronic infections.Methods : The molecular modeling was done using the Glide software in Schrödinger drug discovery suite. More than ۷۰۰ drugs downloaded from PubChem were prepared with Ligprep software; proteins were obtained from a protein data bank (PDB). The Qikprop application was used to obtain the Lipinski formula for the compounds.Results : The results of molecular modeling showed that compounds with PubChem ID ۱۱۸۷۳۲۸۵۰ and ۱۲۲۱۸۷۶۵۳ showed the highest docking score -۱۲.۰۱۹ and -۸.۰۰۹ Kcal.mol-۱ had the highest inhibitory activity on triphenyl-LasR complex receptor and AHL synthase protein, respectively.Conclusion : Regarding the importance of biofilm formation in the survival and continuation of bacterial infection and antibiotic resistance in most bacteria, in this study, the inhibitory activity of selected compounds against Triphenyl-LasR and AHL Synthesis Lasl enzymes involved in the Quorum Sensing system and biofilm formation of Pseudomonas aeruginosa investigated by molecular docking.

کلیدواژه ها:

Molecular docking ، Quorum Sensing ، biofilm formation