Inhibition Mechanism of Cholinesterases by Carbamate: A Theoretical Study |
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| Authors: | Yuan YAO Ze-sheng LI |
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| Institution: | aState Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China |
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| Abstract: | The density functional theory at the B3LYP/6-311G(d,p) level was applied to exploring the inhibition mechanism of cholinesterases by carbamate.The results indicate that the inhibition reactions with or without the catalytic effect of the catalytic triad in cholinesterases underwent a two-step addition-elimination mechanism,which is in good agreement with the proposed mechanism.The solvent has a strong effect on the inhibition reactions and the reaction with the catalytic triad in the solvent phase is close to the real reaction under biological condition. |
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| Keywords: | Carbamate Cholinesterase Inhibition mechanism Solvent effect |
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