Molecular recognition of acetylcholinesterase and its subnanomolar reversible inhibitor: a molecular simulations study.

Vitorovic-Todorovic, Maja; Cvijetic, Ilija; Zloh, Mire; Perdih, Andrej

Vitorovic-Todorovic, Maja; Cvijetic, Ilija; Zloh, Mire; Perdih, Andrej.

Afiliación

Vitorovic-Todorovic M; Military Technical Institute, Ratka Resanovica 1, Belgrade, Serbia.
Cvijetic I; Innovation Center of the Faculty of Chemistry, University of Belgrade, Serbia.
Zloh M; Faculty of Pharmacy, University Business Academy, Novi Sad, Serbia.
Perdih A; Nanopuzzle Medicines Design Ltd, Stevenage, UK.

J Biomol Struct Dyn ; 40(4): 1671-1691, 2022 03.

Article en En | MEDLINE | ID: mdl-33047663

Asunto(s)

Acetilcolinesterasa; Tacrina; Acetilcolinesterasa/química; Sitios de Unión; Dominio Catalítico; Inhibidores de la Colinesterasa/química; Simulación del Acoplamiento Molecular; Tacrina/química

Palabras clave

Molecular dynamic simulations; acetylcholinesterase; ligand-protein recognition; protonation microstates; reversible inhibition; tacrine

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Texto completo: 1 Base de datos: MEDLINE Asunto principal: Acetilcolinesterasa / Tacrina Idioma: En Revista: J Biomol Struct Dyn Año: 2022 Tipo del documento: Article

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PubMed Links

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Texto completo: 1 Base de datos: MEDLINE Asunto principal: Acetilcolinesterasa / Tacrina Idioma: En Revista: J Biomol Struct Dyn Año: 2022 Tipo del documento: Article