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

• Main Authors: Alexander Zlobin (Author), Yuliana Mokrushina (Author), Stanislav Terekhov (Author), Arthur Zalevsky (Author), Tatiana Bobik (Author), Anastasiya Stepanova (Author), Maria Aliseychik (Author), Olga Kartseva (Author), Sergey Panteleev (Author), Andrey Golovin (Author), Alexey Belogurov (Author), Alexander Gabibov (Author), Ivan Smirnov (Author)
• Format: Book
• Published: Frontiers Media S.A., 2018-08-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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...