title: The use of chlorogenic acid and its analogues as inhibitors: an investigation of the inhibition of sortase A of Staphylococcus aureus using molecular docking and dynamic simulation.
abstract: OBJECTIVE
  To use molecular docking and dynamic simulation to investigate the inhibitory action of chlorogenic acid (CHA) and its analogues against sortase A of Staphylococcus aureus.
  
  
  RESULTS
  Five novel, natural inhibitors with different activities were discovered for sortase A (SrtA). The inhibition mechanism of the novel inhibitors was consistent with the mechanism of CHA, which was reported previously by Wang et al. (Front Microbiol 6:1031, 2015). Based on structure-activity relationship analysis, the hydroxyl moiety (C1) of the inhibitors is critical in the catalytic region of SrtA, which could be confirmed by the calculation of the binding free energy between SrtA and the inhibitors.
  
  
  CONCLUSIONS
  The mechanism obtained by molecular dynamics simulation is thus useful for the development of novel, selective SrtA inhibitors.
authors.affiliation: College of Animal Science, Jilin University, Changchun, 130062, China.
authors.forename: Chongwei
authors.initials: C
authors.lastname: Bi
authors.affiliation: Key Laboratory of Zoonosis Research, Ministry of Education/Institute of Zoonosis/College of Veterinary Medicine, Jilin University, Changchun, China.
authors.forename: Lin
authors.initials: L
authors.lastname: Wang
authors.affiliation: Key Laboratory of Zoonosis Research, Ministry of Education/Department of Food Quality and Safety/College of Veterinary Medicine, Jilin University, Changchun, China.
authors.forename: Xiaodi
authors.initials: X
authors.lastname: Niu
authors.affiliation: The College of Animal Science and Technology, Jilin Agricultural University, Changchun, China.
authors.forename: Hongjun
authors.initials: H
authors.lastname: Cai
authors.affiliation: College of Animal Science, Jilin University, Changchun, 130062, China.
authors.forename: Xiaobo
authors.initials: X
authors.lastname: Zhong
authors.affiliation: Key Laboratory of Zoonosis Research, Ministry of Education/Institute of Zoonosis/College of Veterinary Medicine, Jilin University, Changchun, China.
authors.forename: Xuming
authors.initials: X
authors.lastname: Deng
authors.affiliation: College of Animal Science, Jilin University, Changchun, 130062, China.
authors.forename: Tiedong
authors.initials: T
authors.lastname: Wang
authors.affiliation: College of Animal Science, Jilin University, Changchun, 130062, China. wangdc@jlu.edu.cn.
authors.forename: Dacheng
authors.initials: D
authors.lastname: Wang
mesh_terms: D019881:Aminoacyltransferases / Q000037:antagonists & inhibitors* / Q000378:metabolism*; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors* / Q000378:metabolism*; D002726:Chlorogenic Acid / Q000031:analogs & derivatives / Q000494:pharmacology*; D003546:Cysteine Endopeptidases / Q000378:metabolism*; D062105:Molecular Docking Simulation; D013211:Staphylococcus aureus / Q000201:enzymology*; D013329:Structure-Activity Relationship
chemical_list: D001426:Bacterial Proteins; D002726:Chlorogenic Acid; D019881:Aminoacyltransferases; C120542:sortase A; D003546:Cysteine Endopeptidases
keywords: Binding energy; Chlorogenic acid; Inhibitor; Molecular dynamics simulation; Sortase A; Staphylococcus aureus