Structure-based virtual screening leading to discovery of highly selective butyrylcholinesterase inhibitors with solanaceous alkaloid scaffolds.

Binding Sites Butyrylcholinesterase / chemistry Catalytic Domain Cholinesterase Inhibitors / chemistry Humans Inhibitory Concentration 50 Molecular Docking Simulation Solanaceous Alkaloids / chemistry Structure-Activity Relationship

Journal

Chemico-biological interactions
ISSN: 1872-7786
Titre abrégé: Chem Biol Interact
Pays: Ireland
ID NLM: 0227276

Informations de publication

Date de publication:
01 Aug 2019
Historique:
received: 28 02 2019
revised: 08 05 2019
accepted: 29 05 2019
pubmed: 4 6 2019
medline: 23 7 2019
entrez: 2 6 2019
Statut: ppublish

Résumé

According to recent research advance, it is interesting to identify new, potent and selective inhibitors of human butyrylcholinesterase (BChE) for therapeutic treatment of both the Alzheimer's disease (AD) and heroin abuse. In this study, we carried out a structure-based virtual screening followed by in vitro activity assays, with the goal to identify new inhibitors that are selective for BChE over acetylcholinesterase (AChE). As a result, a set of new, selective inhibitors of human BChE were identified from natural products with solanaceous alkaloid scaffolds. The most active one of the natural products (compound 1) identified has an IC

Identifiants

DOI: 10.1016/j.cbi.2019.05.051 PMID: 31152736 PMC: PMC6613991
pubmed: 31152736
pii: S0009-2797(19)30354-0
doi: 10.1016/j.cbi.2019.05.051
pmc: PMC6613991
mid: NIHMS1531768
pii:
doi:

Substances chimiques

Cholinesterase Inhibitors 0
Solanaceous Alkaloids 0
Butyrylcholinesterase EC 3.1.1.8

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

372-376

Subventions

Organisme : NIDA NIH HHS
ID : UH2 DA041115
Pays : United States
Organisme : NIDA NIH HHS
ID : R01 DA035552
Pays : United States
Organisme : NIDA NIH HHS
ID : UH3 DA041115
Pays : United States
Organisme : NIDA NIH HHS
ID : R01 DA025100
Pays : United States
Organisme : NIDA NIH HHS
ID : R01 DA032910
Pays : United States
Organisme : NIDA NIH HHS
ID : R01 DA013930
Pays : United States

Informations de copyright

Copyright © 2019 Elsevier B.V. All rights reserved.

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Auteurs

Shuo Zhou (S)

Molecular Modeling and Biopharmaceutical Center, 789 South Limestone Street, Lexington, KY, 40536, USA; Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, KY, 40536, USA.

Yaxia Yuan (Y)

Molecular Modeling and Biopharmaceutical Center, 789 South Limestone Street, Lexington, KY, 40536, USA; Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, KY, 40536, USA.

Fang Zheng (F)

Molecular Modeling and Biopharmaceutical Center, 789 South Limestone Street, Lexington, KY, 40536, USA; Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, KY, 40536, USA. Electronic address: fzhen2@uky.edu.

Chang-Guo Zhan (CG)

Molecular Modeling and Biopharmaceutical Center, 789 South Limestone Street, Lexington, KY, 40536, USA; Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, KY, 40536, USA. Electronic address: zhan@uky.edu.

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Classifications MeSH

questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Sites de fixation › Structure-based virtual screening leading to...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Esterases › Carboxylic ester hydrolases › Cholinesterases › Butyrylcholine esterase › Structure-based virtual screening leading to...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Conformation des protéines › Éléments structuraux des protéines › Domaine catalytique › Structure-based virtual screening leading to...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Effets physiologiques des médicaments › Agents neuromédiateurs › Agents cholinergiques › Anticholinestérasiques › Structure-based virtual screening leading to...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Structure-based virtual screening leading to...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes toxicologiques › Concentration inhibitrice 50 › Structure-based virtual screening leading to...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Structure-based virtual screening leading to...
questionsmedicales.fr › Composés hétérocycliques › Alcaloïdes › Alcaloïdes des Solanaceae › Structure-based virtual screening leading to...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Structure-based virtual screening leading to...