Cargando…

Reactivation of VX-Inhibited Human Acetylcholinesterase by Deprotonated Pralidoxime. A Complementary Quantum Mechanical Study

In the present work, we performed a complementary quantum mechanical (QM) study to describe the mechanism by which deprotonated pralidoxime (2-PAM) could reactivate human (Homo sapiens sapiens) acetylcholinesterase (HssAChE) inhibited by the nerve agent VX. Such a reaction is proposed to occur in su...

Descripción completa

Detalles Bibliográficos
Autores principales:	da Silva, Jorge Alberto Valle, Pereira, Ander Francisco, LaPlante, Steven R., Kuca, Kamil, Ramalho, Teodorico Castro, França, Tanos Celmar Costa
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7072650/ https://www.ncbi.nlm.nih.gov/pubmed/32012780 http://dx.doi.org/10.3390/biom10020192

Ejemplares similares

Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach
por: da Silva, Jorge Alberto Valle, et al.
Publicado: (2019)

Synthesis, Biological Evaluation, and Docking Studies of Novel Bisquaternary Aldoxime Reactivators on Acetylcholinesterase and Butyrylcholinesterase Inhibited by Paraoxon
por: Kuca, Kamil, et al.
Publicado: (2018)

A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase
por: Kuca, Kamil, et al.
Publicado: (2018)

Efficacy Assessment of an Uncharged Reactivator of NOP-Inhibited Acetylcholinesterase Based on Tetrahydroacridine Pyridine-Aldoxime Hybrid in Mouse Compared to Pralidoxime
por: Calas, André-Guilhem, et al.
Publicado: (2020)

Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19
por: Aghamohammadi, Mohammad, et al.
Publicado: (2022)

Pralidoxime for organophosphate poisoning
por: Eyer, Peter, et al.
Publicado: (2006)

Stability monitoring of some acetylcholinesterase reactivating drugs
por: Ram, Nazila, et al.
Publicado: (2011)

Molecular Modeling Study of Uncharged Oximes Compared to HI-6 and 2-PAM Inside Human AChE Sarin and VX Conjugates
por: Souza, Felipe Rodrigues de, et al.
Publicado: (2020)

Molecular Modeling and In Vitro Studies of a Neutral Oxime as a Potential Reactivator for Acetylcholinesterase Inhibited by Paraoxon
por: de Paula, Reuel L., et al.
Publicado: (2018)

Molecular Modeling Studies on the Interactions of Aflatoxin B1 and Its Metabolites with Human Acetylcholinesterase. Part II: Interactions with the Catalytic Anionic Site (CAS)
por: de Almeida, Joyce S. F. D., et al.
Publicado: (2018)

In Silico Studies of Potential Selective Inhibitors of Thymidylate Kinase from Variola virus
por: Garcia, Danielle R., et al.
Publicado: (2021)

In Vitro Ability of Currently Available Oximes to Reactivate Organophosphate Pesticide-Inhibited Human Acetylcholinesterase and Butyrylcholinesterase
por: Jun, Daniel, et al.
Publicado: (2011)

Reactivation of Human Acetylcholinesterase and Butyrylcholinesterase Inhibited by Leptophos-Oxon with Different Oxime Reactivators in Vitro
por: Jun, Daniel, et al.
Publicado: (2010)

In vitro characterization of pralidoxime transport and acetylcholinesterase reactivation across MDCK cells and stem cell-derived human brain microvascular endothelial cells (BC1-hBMECs)
por: Gallagher, Erin, et al.
Publicado: (2016)

Acetylcholinesterase: The “Hub” for Neurodegenerative Diseases and Chemical Weapons Convention
por: Cavalcante, Samir F. de A., et al.
Publicado: (2020)

Novel Bisquaternary Oximes—Reactivation of Acetylcholinesterase and Butyrylcholinesterase Inhibited by Paraoxon
por: Kuca, Kamil, et al.
Publicado: (2009)

Pralidoxime and pesticide poisoning: A question of severity?
por: Walton, Emma Louise
Publicado: (2016)

In Vitro Evaluation of Neutral Aryloximes as Reactivators for Electrophorus eel Acetylcholinesterase Inhibited by Paraoxon
por: Kitagawa, Daniel A. S., et al.
Publicado: (2019)

Diagnosis of Intoxication by the Organophosphate VX: Comparison Between an Electrochemical Sensor and Ellman´s Photometric Method
por: Pohanka, Miroslav, et al.
Publicado: (2008)

Design, synthesis, in silico studies and in vitro evaluation of isatin-pyridine oximes hybrids as novel acetylcholinesterase reactivators
por: Kitagawa, Daniel A. S., et al.
Publicado: (2021)

Reactivation of Plasma Butyrylcholinesterase by Pralidoxime Chloride in Patients Poisoned by WHO Class II Toxicity Organophosphorus Insecticides
por: Konickx, Lisa A., et al.
Publicado: (2013)

Pralidoxime improves the hemodynamics and survival of rats with peritonitis-induced sepsis
por: Mamadjonov, Najmiddin, et al.
Publicado: (2021)

Microhydration of Deprotonated Nucleobases
por: Wincel, Henryk
Publicado: (2016)

Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors
por: Botelho, Fernanda D., et al.
Publicado: (2020)

Synthesis, in vitro screening and molecular docking of isoquinolinium-5-carbaldoximes as acetylcholinesterase and butyrylcholinesterase reactivators
por: Malinak, David, et al.
Publicado: (2020)

Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016–2019)
por: de Castro, Alexandre A., et al.
Publicado: (2020)

Pralidoxime in Acute Organophosphorus Insecticide Poisoning—A Randomised Controlled Trial
por: Eddleston, Michael, et al.
Publicado: (2009)

Successful management of a kitten with chlorpyrifos and cypermethrin toxicosis with pralidoxime and atropine
por: Roy, Sawrab, et al.
Publicado: (2021)

Tetramethylenedisulfotetramine: A Health Risk Compound and a Potential Chemical Warfare Agent
por: Patocka, Jiří, et al.
Publicado: (2018)

Synthesis of New Quinoline-Piperonal Hybrids as Potential Drugs against Alzheimer’s Disease
por: de Oliveira C. Brum, Juliana, et al.
Publicado: (2019)

Editorial: In silico Methods for Drug Design and Discovery
por: Brogi, Simone, et al.
Publicado: (2020)

First Attempts of the Use of (195)Pt NMR of Phenylbenzothiazole Complexes as Spectroscopic Technique for the Cancer Diagnosis
por: Pereira, Bruna T. L., et al.
Publicado: (2019)

Understanding the Interaction Modes and Reactivity of Trimedoxime toward MmAChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects
por: de Castro, Alexandre A., et al.
Publicado: (2020)

Assessment of Acetylcholinesterase Activity Using Indoxylacetate and Comparison with the Standard Ellman’s Method
por: Pohanka, Miroslav, et al.
Publicado: (2011)

Theoretical Investigation of Repurposed Drugs Potentially Capable of Binding to the Catalytic Site and the Secondary Binding Pocket of Subunit A of Ricin
por: França, Tanos C. C., et al.
Publicado: (2022)

Prognostic Significance of Estimation of Pseudocholinesterase Activity and Role of Pralidoxime Therapy in Organophosphorous Poisoning
por: Chaudhary, Shyam Chand, et al.
Publicado: (2013)

Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins
por: Lee, Sangyun, et al.
Publicado: (2016)

Can Inhibitors of Snake Venom Phospholipases A(2) Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study
por: Sales, Thaís A., et al.
Publicado: (2017)

Acetylcholinesterase Reactivators (HI-6, Obidoxime, Trimedoxime, K027, K075, K127, K203, K282): Structural Evaluation of Human Serum Albumin Binding and Absorption Kinetics
por: Zemek, Filip, et al.
Publicado: (2013)

Effect of pralidoxime on coronary perfusion pressure during cardiopulmonary resuscitation in a pig model
por: Jung, Yong Hun, et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_mbj7bjg9fgpbpuj8tg9reh08kn