In silico screening of a novel scaffold for fructose-1,6-bisphosatase (FBPase) inhibitors.

Drug Design Enzyme Inhibitors / chemistry Fructose-Bisphosphatase / antagonists & inhibitors Humans Inhibitory Concentration 50 Ligands Models, Molecular Molecular Conformation Molecular Structure Quantitative Structure-Activity Relationship
DOX2.0 FBPase inhibitors Fructose-1,6-bisphosphate (FBPase)

Journal

Journal of molecular graphics & modelling
ISSN: 1873-4243
Titre abrégé: J Mol Graph Model
Pays: United States
ID NLM: 9716237

Informations de publication

Date de publication:
01 2019
Historique:
received: 05 06 2018
revised: 27 09 2018
accepted: 17 10 2018
pubmed: 27 10 2018
medline: 20 2 2020
entrez: 27 10 2018
Statut: ppublish

Résumé

Fructose-1, 6-bisphosphatase (FBPase) has been regarded as an attractive drug target to control blood glucose against Type 2 diabetes (T2D). In this study, by using the strategy of pharmacophore-based virtual screening, a novel scaffold inhibitor targeted the AMP allosteric site of human liver FBPase were screened, their inhibitory activities were further tested. The experimental results showed that compound H27 exhibited high inhibitory activities with the IC

Identifiants

DOI: 10.1016/j.jmgm.2018.10.017 PMID: 30366190
pubmed: 30366190
pii: S1093-3263(18)30418-2
doi: 10.1016/j.jmgm.2018.10.017
pii:
doi:

Substances chimiques

Enzyme Inhibitors 0
Ligands 0
Fructose-Bisphosphatase EC 3.1.3.11

Types de publication

Journal Article Research Support, Non-U.S. Gov't

Langues

eng

Sous-ensembles de citation

IM

Pagination

142-148

Informations de copyright

Copyright © 2018 Elsevier Inc. All rights reserved.

Auteurs

Yunyuan Huang (Y)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China.

Bo Chi (B)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China.

Yanhong Xu (Y)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China.

Rongrong Song (R)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China.

Lin Wei (L)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China.

Li Rao (L)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China.

Lingling Feng (L)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China.

Yanliang Ren (Y)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China. Electronic address: renyl@mail.ccnu.edu.cn.

Jian Wan (J)

International Cooperation Base of Pesticide and Green Synthesis (Hubei), Key Laboratory of Pesticide & Chemical Biology (CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan, 430079, China. Electronic address: jianwan@mail.ccnu.edu.cn.

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Classifications MeSH

questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Conception de médicament › In silico screening of a novel scaffold for...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › In silico screening of a novel scaffold for...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Esterases › Phosphoric monoester hydrolases › Fructose-1,6-diphosphatase › In silico screening of a novel scaffold for...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › In silico screening of a novel scaffold for...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes toxicologiques › Concentration inhibitrice 50 › In silico screening of a novel scaffold for...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › In silico screening of a novel scaffold for...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles moléculaires › In silico screening of a novel scaffold for...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › In silico screening of a novel scaffold for...
questionsmedicales.fr › Phénomènes chimiques › Structure moléculaire › In silico screening of a novel scaffold for...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Relation quantitative structure-activité › In silico screening of a novel scaffold for...