A Theoretical Study of the Interactions of Acetylcholinesterase, Irreversible Inhibitors, and Their Antidotes

Autor:	V. A. Voicu, B. Moldoveanu, C. Mircioiu, S. C. Moldoveanu
Rok vydání:	1999
Předmět:	Obidoxime chemistry.chemical_compound Sarin Pralidoxime Chemistry Stereochemistry Soman medicine Trimedoxime Medicinal chemistry Acetylcholinesterase medicine.drug Tabun
Zdroj:	NBC Risks Current Capabilities and Future Perspectives for Protection ISBN: 9780792358039
DOI:	10.1007/978-94-011-4641-8_8
Popis:	In this study the formation energies of the complexes of sarin, soman, and tabun with acetylcholinesterase (AChE) and with several antidotes such as pralidoxime, obidoxime, trimedoxime, HI6, HS6, and HGG12 were estimated using quantum mechanical calculations. In addition, the reaction energies of the antidotes with un-hydrolyzed and partially hydrolyzed (aged) complexes [AChE-irreversible inhibitor] were calculated by the same procedure.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::999c9d5b4c7d07fbce42717447e7521c https://doi.org/10.1007/978-94-011-4641-8_8