Virtual Screening for Quorum Sensing Inhibitors from the TCM Database
Kaihui Hu · ACTA AGRICULTURAE UNIVERSITATIS JIANGXIENSIS · 2012
The pathogenicity of the pathogen microorganism is regulated partially by microbial quorum sensing(QS),while the screening of QS inhibitors(QSIs) is regard as an effective strategy to solve this problem.In this study,3D structural model of RhlR(Quorum sensing receptor protein) from Pseudomonas aeruginosa was simulated by homology modeling with Modeller 9v8.A virtual screening method was employed to screening QSIs from the TCM database based on the simulated 3D structure of RhlR.Ultimately,ten potential QSIs were obtained according with the docking scores.And two compounds(Andrographolide and Chlorogenic acid) of them were selected for inhibition activities of QS.The results revealed that andrographolide and chlorogenic acid exhibited good QS inhibition activities.