Discovery of AI-2 Quorum Sensing Inhibitors Targeting the LsrK/HPr Protein-Protein Interaction Site by Molecular Dynamics Simulation, Virtual Screening, and Bioassay Evaluation

• Published in: Pharmaceuticals (Basel, Switzerland) Vol. 16; no. 5; p. 737
• Main Authors: Xu, Yijie, Zeng, Chunlan, Wen, Huiqi, Shi, Qianqian, Zhao, Xu, Meng, Qingbin, Li, Xingzhou, Xiao, Junhai
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 12.05.2023; MDPI
• Subjects: AI-2; Analysis; antibacterial agents; Antibiotics; Bacteria; Bacterial infections; Binding sites; Bioassays; Biofilms; Complications and side effects; Crystal structure; Decomposition; Dosage and administration; Drug resistance; Drug resistance in microorganisms; Drug therapy; Energy; Genes; Glucose; Gram-positive bacteria; Hydrogen bonds; LsrK; Methods; Molecular dynamics; Motility; Multidrug resistant organisms; Patient outcomes; Phosphorylation; Prevention; Proteins; Quorum sensing; Simulation; virtual screening; Virulence; China; AI-2; quorum sensing; LsrK; quorum sensing inhibitors; virtual screening; antibacterial agents; HPr; molecular dynamics

Quorum sensing (QS) is a cell-to-cell communication mechanism that regulates bacterial pathogenicity, biofilm formation, and antibiotic sensitivity. Among the identified quorum sensing, AI-2 QS exists in both Gram-negative and Gram-positive bacteria and is responsible for interspecies communication....