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:

OBJECTIVES: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.

journal_name

Biotechnol Lett

journal_title

Biotechnology letters

authors

Bi C,Wang L,Niu X,Cai H,Zhong X,Deng X,Wang T,Wang D

doi

10.1007/s10529-016-2112-5

subject

Has Abstract

pub_date

2016-08-01 00:00:00

pages

1341-7

issue

8

eissn

0141-5492

issn

1573-6776

pii

10.1007/s10529-016-2112-5

journal_volume

38

pub_type

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