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

Quorum Sensing (QS) 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 .Biofilm formation is crucial in the survival and continuation of bacterial infection and antibiotic resistance in most bacteria. Pseudomonas aeruginosa is a Gram negative bacterium and opportunistic hospital pathogens cause a lot of death. In this study, the enzyme inhibitory activity of selected compounds against Triphenyl-LasR and AHL Synthesis Lasl involved in the QS system and biofilm formation of P .aeruginosa were investigated by molecular modeling approach. The molecular docking was done using the Glide software in the 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 find the Lipinski formula for the compounds; also QSAR studies were done. 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. As a suggestion for experimental study of anti Quorum sensing properties of compounds that have given the best answer and if they have a suitable and similar solution, making other derivatives of these compounds

کلیدواژه ها:

Molecular docking ، QSAR ، biofilm ، enzyme inhibition