QM/MM Description of Newly Selected Catalytic Bioscavengers Against Organophosphorus Compounds Revealed Reactivation Stimulus Mediated by Histidine Residue in the Acyl-Binding Loop

QM/MM Description of Newly Selected Catalytic Bioscavengers Against Organophosphorus Compounds Revealed Reactivation Stimulus Mediated by Histidine Residue in the Acyl-Binding Loop

Butyrylcholinesterase (BChE) is considered as an efficient stoichiometric antidote against organophosphorus (OP) poisons. Recently we utilized combination of calculations and ultrahigh-throughput screening (uHTS) to select BChE variants capable of catalytic destruction of OP pesticide paraoxon. The...

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Bibliographic Details
Main Authors: Alexander Zlobin, Yuliana Mokrushina, Stanislav Terekhov, Arthur Zalevsky, Tatiana Bobik, Anastasiya Stepanova, Maria Aliseychik, Olga Kartseva, Sergey Panteleev, Andrey Golovin, Alexey Belogurov, Alexander Gabibov, Ivan Smirnov
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-08-01
Series:Frontiers in Pharmacology
Subjects:
ultrahigh-throughput screening
butyrylcholinesterase
bioscavenger
organophosphorus compound
computer design
paraoxon
Online Access:https://www.frontiersin.org/article/10.3389/fphar.2018.00834/full

Internet

https://www.frontiersin.org/article/10.3389/fphar.2018.00834/full

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