Article
Why does the G117H mutation considerably improve the activity of human butyrylcholinesterase against sarin? Insights from quantum mechanical/molecular mechanical free energy calculations.
Biochemistry - 6 Nov 2012
Yao Yuan, Liu Junjun, Zhan Chang-Guo
Abstract excerpt
Human butyrylcholinesterase (BChE) is recognized as the most promising bioscavenger for organophosphorus (OP) warfare nerve agents. The G117H mutant of human BChE has been identified as a potential catalytic bioscavenger with a remarkably improved activity against OP nerve agents such as sarin, but it still does not satisfy the clinical use. For further design of the higher-activity mutants against OP nerve...
Topics
- Butyrylcholinesterase
- Humans
- Kinetics
- Molecular Dynamics Simulation
- Mutation
- Organophosphate Poisoning
- Organophosphorus Compounds
- Protein Conformation
- Quantum Theory
- Sarin
- Thermodynamics