Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations-Reference-Cited by-同舟云学术

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations

Published:2017-04-13 Issue:4 Volume:57 Page:958-976
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Nascimento Érica C. M.¹²^ORCID,Oliva Mónica¹^ORCID,Świderek Katarzyna¹³^ORCID,Martins João B. L.²^ORCID,Andrés Juan¹^ORCID

Affiliation:

1. Department of Analytical and Physical Chemistry, Jaume I University, 12071 Castellón, Spain

2. Institute of Chemistry, University of Brasília, 70910-000, Brasília-DF, Brazil

3. Institute of Applied Radiation Chemistry, Lodz University of Technology, 90-924 Lodz, Poland

Funder

Generalitat Valenciana

Ministerstwo Nauki i Szkolnictwa Wyzszego

Universitat Jaume I

Ministerio de Econom?a y Competitividad

Conselho Nacional de Desenvolvimento Cient?fico e Tecnol?gico

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00037

Reference73 articles.

1. Research and Development of Donepezil Hydrochloride, a New Type of Acetylcholinesterase Inhibitor

2. Intranasal administration of acetylcholinesterase inhibitors

3. Ab initio molecular structure study of alkyl substitute analogues of Alzheimer drug phenserine: structure–activity relationships for acetyl- and butyrylcholinesterase inhibitory action

4. Synthesis and Pharmacological Evaluation of Huprine−Tacrine Heterodimers: Subnanomolar Dual Binding Site Acetylcholinesterase Inhibitors

5. Complexes of Alkylene-Linked Tacrine Dimers with Torpedo californica Acetylcholinesterase: Binding of Bis(5)-tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge

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