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Molecular insight into the inhibition mechanism of cyrtominetin to α-hemolysin by molecular dynamics simulation.

Abstract：

:The protein α-hemolysin (α-HL) is a self-assembling exotoxin that binds to the membrane of a susceptible host cell. In this paper, experimental studies show that cyrtominetin (CTM) can inhibit the hemolytic activity of α-HL. To understand how CTM can affect hemolytic activity, molecular dynamics simulations were carried out for α-HL-CTM complex and these results were compared with the crystal structure of monomeric α-HL. With this approach, the analysis revealed that the inhibition of CTM involves CTM directly binding to α-HL. Due to the binding of CTM, the conformation of the critical "Loop" region was restrained. This mechanism was confirmed by the experimental data. These findings indicate that CTM hinders the lysis activity of α-HL through a novel mechanism.

journal_name

Eur J Med Chem

journal_title

European journal of medicinal chemistry

authors

Niu X,Qiu J,Wang X,Gao X,Dong J,Wang J,Li H,Zhang Y,Dai X,Lu C,Deng X

doi

10.1016/j.ejmech.2013.01.008

subject

Has Abstract

pub_date

2013-04-01 00:00:00

pages

320-8

eissn

0223-5234

issn

1768-3254

pii

S0223-5234(13)00024-X

journal_volume

62

pub_type

杂志文章

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