Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood-Brain Barrier Penetration

In vitro and in silico Evaluation of Non-Quaternary Reactivators of AChE as Antidotes of Organophosphorus Poisoning - a New Hope or a Blind Alley?

(2018) Ondrej Soukup et al.   Medicinal Chemistry

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

(2017) Brian J. Bennion et al.   JOURNAL OF PHYSICAL CHEMISTRY B

New Cinchona Oximes Evaluated as Reactivators of Acetylcholinesterase and Butyrylcholinesterase Inhibited by Organophosphorus Compounds

(2017) Maja Katalinić et al.   MOLECULES

Central Nervous System Multiparameter Optimization Desirability: Application in Drug Discovery

(2016) Travis T. Wager et al.   ACS Chemical Neuroscience

Design and synthesis of N-substituted-2-hydroxyiminoacetamides and interactions with cholinesterases

(2016) Nikola Maraković et al.   CHEMICO-BIOLOGICAL INTERACTIONS

HI-6 assisted catalytic scavenging of VX by acetylcholinesterase choline binding site mutants

(2016) Nikolina Maček Hrvat et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Structure of a prereaction complex between the nerve agent sarin, its biological target acetylcholinesterase, and the antidote HI-6

(2016) Anders Allgardsson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface

(2016) Matthew C. Franklin et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

A comprehensive evaluation of novel oximes in creation of butyrylcholinesterase-based nerve agent bioscavengers

(2016) Maja Katalinić et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Translation of in vitro to in vivo pyridinium oxime potential in tabun poisoning / Translacija učinkovitosti piridinijevih oksima kod trovanja tabunom iz in vitro sustava u in vivo primjenu

(2015) Maja Katalinić et al.   Arhiv za Higijenu Rada i Toksikologiju-Archives of Industrial Hygiene and Toxicology

Catalytic Soman Scavenging by the Y337A/F338A Acetylcholinesterase Mutant Assisted with Novel Site-Directed Aldoximes

(2015) Zrinka Kovarik et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A conformational change in the peripheral anionic site ofTorpedo californicaacetylcholinesterase induced by a bis-imidazolium oxime

(2015) Patricia M. Legler et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Tryptoline-3-hydroxypyridinaldoxime conjugates as efficient reactivators of phosphylated human acetyl and butyrylcholinesterases

(2014) Julien Renou et al.   CHEMICAL COMMUNICATIONS

Mini review on blood-brain barrier penetration of pyridinium aldoximes

(2014) H. Kalász et al.   JOURNAL OF APPLIED TOXICOLOGY

Imidazole Aldoximes Effective in Assisting Butyrylcholinesterase Catalysis of Organophosphate Detoxification

(2014) Rakesh K. Sit et al.   JOURNAL OF MEDICINAL CHEMISTRY

Schwann Cells Sense and Control Acetylcholine Spillover at the Neuromuscular Junction by  7 Nicotinic Receptors and Butyrylcholinesterase

(2014) K. A. Petrov et al.   JOURNAL OF NEUROSCIENCE

Crystal structures of human cholinesterases in complex with huprine W and tacrine: elements of specificity for anti-Alzheimer's drugs targeting acetyl- and butyryl-cholinesterase

(2013) Florian Nachon et al.   BIOCHEMICAL JOURNAL

E/ZOxime Isomerism in PhC(NOH)CN

(2013) D. Scott Bohle et al.   CHEMISTRY-A EUROPEAN JOURNAL

Syrian gas attack reinforces need for better anti-sarin drugs

(2013) Elie Dolgin   NATURE MEDICINE

The value of novel oximes for treatment of poisoning by organophosphorus compounds

(2013) Franz Worek et al.   PHARMACOLOGY & THERAPEUTICS

Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents

(2012) Guillaume Mercey et al.   ACCOUNTS OF CHEMICAL RESEARCH

Catalytic detoxification of nerve agent and pesticide organophosphates by butyrylcholinesterase assisted with non-pyridinium oximes

(2012) Zoran Radić et al.   BIOCHEMICAL JOURNAL

Theoretical study on the aging and reactivation mechanism of tabun-inhibited acetylcholinesterase by using the quantum mechanical / molecular mechanical method

(2012) Yanwei Li et al.   CANADIAN JOURNAL OF CHEMISTRY

Mechanism of interaction of novel uncharged, centrally active reactivators with OP-hAChE conjugates

(2012) Zoran Radić et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Centrally acting oximes in reactivation of tabun-phosphoramidated AChE

(2012) Zrinka Kovarik et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Syntheses and in vitro evaluations of uncharged reactivators for human acetylcholinesterase inhibited by organophosphorus nerve agents

(2012) Julien Renou et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Refinement of Structural Leads for Centrally Acting Oxime Reactivators of Phosphylated Cholinesterases

(2012) Zoran Radić et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Phenyltetrahydroisoquinoline–Pyridinaldoxime Conjugates as Efficient Uncharged Reactivators for the Dephosphylation of Inhibited Human Acetylcholinesterase

(2012) Guillaume Mercey et al.   JOURNAL OF MEDICINAL CHEMISTRY

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

First efficient uncharged reactivators for the dephosphylation of poisoned human acetylcholinesterase

(2011) Guillaume Mercey et al.   CHEMICAL COMMUNICATIONS

New Structural Scaffolds for Centrally Acting Oxime Reactivators of Phosphylated Cholinesterases

(2011) Rakesh K. Sit et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Nonquaternary Reactivators for Organophosphate-Inhibited Cholinesterases

(2011) Jarosław Kalisiak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Amidine−Oximes: Reactivators for Organophosphate Exposure

(2011) Jarosław Kalisiak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular dynamics simulations and QM/MM studies of the reactivation by 2-PAM of tabun inhibited human acethylcolinesterase

(2011) Arlan da Silva Gonçalves et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Comparative protective effects of HI-6 and MMB-4 against organophosphorous nerve agent poisoning

(2011) Paul M. Lundy et al.   TOXICOLOGY

Peripheral site ligand conjugation to a non-quaternary oxime enhances reactivation of nerve agent-inhibited human acetylcholinesterase

(2011) Martijn C. de Koning et al.   TOXICOLOGY LETTERS

Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes

(2010) Travis T. Wager et al.   ACS Chemical Neuroscience

Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties

(2010) Travis T. Wager et al.   ACS Chemical Neuroscience

Integration, scaling, space-group assignment and post-refinement

(2010) Wolfgang Kabsch   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

A HTS Assay for the Detection of Organophosphorus Nerve Agent Scavengers

(2010) Ludivine Louise-Leriche et al.   CHEMISTRY-A EUROPEAN JOURNAL

electronic Ligand Builder and Optimization Workbench(eLBOW): a tool for ligand coordinate and restraint generation

(2009) Nigel W. Moriarty et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Hydroxy Oximes as Organophosphorus Nerve Agent Sensors

(2009) Trevor J. Dale et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Crystallographic Snapshots of Nonaged and Aged Conjugates of Soman with Acetylcholinesterase, and of a Ternary Complex of the Aged Conjugate with Pralidoxime†

(2009) Benoît Sanson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure and function of the blood–brain barrier

(2009) N. Joan Abbott et al.   NEUROBIOLOGY OF DISEASE

Oximes: Reactivators of phosphorylated acetylcholinesterase and antidotes in therapy against tabun poisoning

(2008) Zrinka Kovarik et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Entry of Oximes into the Brain: A Review

(2008) D. Lorke et al.   CURRENT MEDICINAL CHEMISTRY

Management of acute organophosphorus pesticide poisoning

(2007) Michael Eddleston et al.   LANCET