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Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations.

Organic & biomolecular chemistry - 7 Jun 2011

Huang Xiaoqin, Gao Daquan, Zhan Chang-Guo

Abstract excerpt

Cocaine esterase (CocE) has been known as the most efficient native enzyme for metabolizing naturally occurring cocaine. A major obstacle to the clinical application of CocE is the thermoinstability of native CocE with a half-life of only ∼11 min at physiological temperature (37 °C). It is highly desirable to develop a thermostable mutant of CocE for therapeutic treatment of cocaine overdose and addiction. To...

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PMID: 21373712
DOI: 10.1039/c0ob00972e
PMCID: PMC4365906

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