Integrated Approach to Identify Selective PTP1B Inhibitors Targeting the Allosteric Site.

Allosteric Site Catalytic Domain Enzyme Inhibitors / pharmacology Molecular Dynamics Simulation Protein Tyrosine Phosphatase, Non-Receptor Type 1 / metabolism

Journal

Journal of chemical information and modeling
ISSN: 1549-960X
Titre abrégé: J Chem Inf Model
Pays: United States
ID NLM: 101230060

Informations de publication

Date de publication:
27 09 2021
Historique:
pubmed: 16 9 2021
medline: 25 2 2023
entrez: 15 9 2021
Statut: ppublish

Résumé

Protein tyrosine phosphatase 1B (PTP1B) is an intractable target for drug discovery due to its conservative and cationic catalytic site. Targeting alternative allosteric sites of PTP1B is a promising strategy to achieve specificity and bioavailability. A hierarchical virtual screening based on a previously identified allosteric site was applied to search for potential PTP1B inhibitors with better pharmacological profiles. Four potent PTP1B inhibitors (

Identifiants

DOI: 10.1021/acs.jcim.1c00357 PMID: 34521197
pubmed: 34521197
doi: 10.1021/acs.jcim.1c00357
doi:

Substances chimiques

Enzyme Inhibitors 0
Protein Tyrosine Phosphatase, Non-Receptor Type 1 EC 3.1.3.48

Types de publication

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

Langues

eng

Sous-ensembles de citation

IM

Pagination

4720-4732

Auteurs

Ying Yang (Y)

Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, P. R. China.

Lei Zhang (L)

Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, P. R. China.

Jinying Tian (J)

Beijing Key Laboratory of New Drug Mechanisms and Pharmacological Evaluation Study, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing 100050, P. R. China.

Fei Ye (F)

Beijing Key Laboratory of New Drug Mechanisms and Pharmacological Evaluation Study, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing 100050, P. R. China.

Zhiyan Xiao (Z)

Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, P. R. China.
ORCID: 0000-0001-5276-3761

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Classifications MeSH

questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Sites de fixation › Site allostérique › Integrated Approach to Identify Selective...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Conformation des protéines › Éléments structuraux des protéines › Domaine catalytique › Integrated Approach to Identify Selective...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Mécanismes moléculaires de l'action pharmacologique › Antienzymes › Integrated Approach to Identify Selective...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Integrated Approach to Identify Selective...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines et peptides de signalisation intracellulaire › Protein Tyrosine Phosphatases › Protein Tyrosine Phosphatases, Non-Receptor › Protein Tyrosine Phosphatase, Non-Receptor Type 1 › Integrated Approach to Identify Selective...