Quantum Chemical Studies on Acetylthiocholine Hydrolysis Catalyzed by Acetylcholinesterase

Chem. J. Chinese Universities ›› 1998, Vol. 19 ›› Issue (2): 280.

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Quantum Chemical Studies on Acetylthiocholine Hydrolysis Catalyzed by Acetylcholinesterase

WANG Qin-Mi, JIANG Hua-Liang, CHEN Kai-Xian, GU Jian-De, TANG Yun, CHEN Jian-Zhong, JI Ru-Yun

Shanghai Institute of Meteria Medica, Chinese Academy of Sciences, National Key Laboratory of New Medicines, Shanghai, 200031

Received:1996-10-06 Online:1998-02-24 Published:1998-02-24

Abstract

Abstract: Quantum chemical and molecular mechanical methods were employed to study the acylation in the acetylthiocholine hydrolysis catalyzed by acetylcholinesterase. The molecular and electronic structures of the reactants, transition states(TS), products and intermediates were calculated. The results show that the concerted mechanism of protonation and nucleophilic attack proceeding simultaneously in the course of acylation is reasonable.

Key words: Acetylcholinesterase, Acetylthiocholine, Transition state, Reaction mechanism, Quantum chemistry

CLC Number:

O641.12

TrendMD:

WANG Qin-Mi, JIANG Hua-Liang, CHEN Kai-Xian, GU Jian-De, TANG Yun, CHEN Jian-Zhong, JI Ru-Yun . Quantum Chemical Studies on Acetylthiocholine Hydrolysis Catalyzed by Acetylcholinesterase[J]. Chem. J. Chinese Universities, 1998, 19(2): 280.

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Quantum Chemical Studies on Acetylthiocholine Hydrolysis Catalyzed by Acetylcholinesterase

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