Title : Characterizing the potentially neuronal acetylcholinesterase reactivity toward chiral pyraclofos: Enantioselective insights from spectroscopy, in silico docking, molecular dynamics simulation and per-residue energy decomposition studies.

Pub. Date : 2022 Jan

PMID : 34773872






1 Functional Relationships(s)
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1 Energy decomposition exhibited that the Gibbs free energies of the AChE-(R)-/(S)-pyraclofos were DeltaG = -37.4/-30.2 kJ mol-1, respectively, and the disparity comes from the electrostatic energy during the stereoselective neurochemical reactions. Arginine acetylcholinesterase (Cartwright blood group) Homo sapiens