title: Virtual screening for novel quorum sensing inhibitors to eradicate biofilm formation of Pseudomonas aeruginosa.
abstract: The automated docking program DOCK 5.3.0 was applied to screening for quorum sensing inhibitors (QSIs) of Peudomonus aeruginosa from a database containing 51 active components of Traditional Chinese Medicines with antibacterial activity. Five potential QSIs were revealed by the computer-based virtual screening. The compounds 3, 4, 5, 6, 7 inhibit biofilm formation of P. aeruginosa at a concentration of 200 microM. Compound 4 (baicalein) does not inhibit the growth of P. aeruginosa; however, it significantly inhibits biofilm formation of the bacteria at a lower concentration of 20 microM and promoted proteolysis of the signal receptor TraR protein in Escherichia coli at 4-40 mM. Baicalein and ampicillin showed synergistic activity against P. aeruginosa. These results suggested that baicalein can interfere with quorum sensing system of P. aeruginosa and will be developed as antibacterial agent with novel target.
authors.affiliation: State Key Laboratory for Biocontrol, School of Life Sciences, Zhongshan (Sun Yat-Sen) University, Guangzhou, PR China.
authors.forename: Zhirui
authors.initials: Z
authors.lastname: Zeng
authors.forename: Li
authors.initials: L
authors.lastname: Qian
authors.forename: Lixiang
authors.initials: L
authors.lastname: Cao
authors.forename: Hongming
authors.initials: H
authors.lastname: Tan
authors.forename: Yali
authors.initials: Y
authors.lastname: Huang
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Xue
authors.forename: Yong
authors.initials: Y
authors.lastname: Shen
authors.forename: Shining
authors.initials: S
authors.lastname: Zhou
mesh_terms: D000900:Anti-Bacterial Agents / Q000494:pharmacology*; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors; D018441:Biofilms / Q000187:drug effects*; D017076:Computer-Aided Design; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D004926:Escherichia coli / Q000187:drug effects / Q000378:metabolism; D044950:Flavanones / Q000494:pharmacology; D008516:Medicine, Chinese Traditional; D008958:Models, Molecular; D010957:Plasmids; D011550:Pseudomonas aeruginosa / Q000187:drug effects*; D053038:Quorum Sensing / Q000187:drug effects*
chemical_list: D000900:Anti-Bacterial Agents; D001426:Bacterial Proteins; D044950:Flavanones; C080512:TraR protein, Agrobacterium tumefaciens; C006680:baicalein