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Correlation between the substrate structure and the rate of acetylcholinesterase hydrolysis modeled with the combined quantum mechanical/molecular mechanical studies.

Abstract：

:The combined quantum mechanical-molecular mechanical (QM/MM) based computational scheme for modeling the structure-reaction rate correlations was elaborated for the hydrolysis of the set of neutral esters in the active site of acetylcholinesterase (AChE). The energy barriers of hydrolysis were estimated on the basis of the equilibrium geometry configurations of the enzyme-substrate (ES) complexes. The obtained correlation between the rate of hydrolysis and the hydrophobicity of the substrate leaving group is consistent with experimental data. The developed method can be used to predict the substrate reactivity and to interpret the specific nature of the enzyme catalysis.

journal_name

Chem Biol Interact

journal_title

Chemico-biological interactions

authors

Lushchekina SV,Nemukhin AV,Morozov DI,Varfolomeev SD

doi

10.1016/j.cbi.2010.04.005

subject

Has Abstract

pub_date

2010-09-06 00:00:00

pages

59-63

issue

1-3

eissn

0009-2797

issn

1872-7786

pii

S0009-2797(10)00266-8

journal_volume

187

pub_type

杂志文章

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