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

Chiral organophosphorus agents are distributed ubiquitously in the environment, but the neuroactivity of these asymmetric chemicals to humans remains uncertain. This scenario was to explore the stereoselective neurobiological response of human acetylcholinesterase (AChE) to chiral pyraclofos at the...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2022-01, Vol.110, p.108069-108069, Article 108069
Hauptverfasser:	Peng, Wei, Wang, Tao, Liang, Xiang-Rong, Yang, Yu-Sen, Wang, Qi-Zhao, Cheng, Hong-Fei, Peng, Yu-Kui, Ding, Fei
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetylcholinesterase - metabolism Chiral pyraclofos Cholinesterase Inhibitors Computational chemistry Enantioselective reactivity Human acetylcholinesterase Humans Molecular Docking Simulation Molecular Dynamics Simulation Neurobiological profile Organophosphorus compound Organothiophosphates Spectrum Analysis Stereoisomerism
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