Discovery of a Novel Chemo-Type for TAAR1 Agonism via Molecular Modeling.

Receptors, G-Protein-Coupled / agonists Molecular Docking Simulation Humans Ligands Structure-Activity Relationship Models, Molecular Protein Binding Binding Sites Oxazoles / chemistry Benzimidazoles / chemistry Molecular Structure Drug Discovery
AlphaFold TAAR1 agonist molecular docking trace amine receptor

Journal

Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009

Informations de publication

Date de publication:
11 Apr 2024
Historique:
received: 16 02 2024
revised: 27 03 2024
accepted: 09 04 2024
medline: 27 4 2024
pubmed: 27 4 2024
entrez: 27 4 2024
Statut: epublish

Résumé

The search for novel effective TAAR1 ligands continues to draw great attention due to the wide range of pharmacological applications related to TAAR1 targeting. Herein, molecular docking studies of known TAAR1 ligands, characterized by an oxazoline core, have been performed in order to identify novel promising chemo-types for the discovery of more active TAAR1 agonists. In particular, the oxazoline-based compound

Identifiants

DOI: 10.3390/molecules29081739 PMID: 38675561
pubmed: 38675561
pii: molecules29081739
doi: 10.3390/molecules29081739
pii:
doi:

Substances chimiques

Receptors, G-Protein-Coupled 0
Trace amine-associated receptor 1 XMC8VP6RI2
Ligands 0
Oxazoles 0
Benzimidazoles 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Subventions

Organisme : University of Genoa
ID : FRA2022
Organisme : Russian Science Foundation
ID : 19-75-30008-P

Auteurs

Giancarlo Grossi (G)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.

Naomi Scarano (N)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.
ORCID: 0000-0002-5121-715X

Francesca Musumeci (F)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.
ORCID: 0000-0002-7228-0086

Michele Tonelli (M)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.
ORCID: 0000-0003-1518-2890

Evgeny Kanov (E)

Institute of Translational Biomedicine, St. Petersburg State University, 199034 St. Petersburg, Russia.
St. Petersburg University Hospital, St. Petersburg State University, 199034 St. Petersburg, Russia.

Anna Carbone (A)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.
ORCID: 0000-0002-6767-2376

Paola Fossa (P)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.
ORCID: 0000-0001-9386-0445

Raul R Gainetdinov (RR)

Institute of Translational Biomedicine, St. Petersburg State University, 199034 St. Petersburg, Russia.
St. Petersburg University Hospital, St. Petersburg State University, 199034 St. Petersburg, Russia.

Elena Cichero (E)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.

Silvia Schenone (S)

Department of Pharmacy, Section of Medicinal Chemistry, School of Medical and Pharmaceutical Sciences, University of Genoa, Viale Benedetto XV, 3, 16132 Genoa, Italy.

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Classifications MeSH

questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines membranaires › Récepteurs de surface cellulaire › Récepteurs couplés aux protéines G › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Eucaryotes › Animaux › Chordés › Vertébrés › Mammifères › Eutheria › Primates › Haplorhini › Catarrhini › Hominidae › Humains › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Actions chimiques et utilisations › Utilisations spécialisées de produits chimiques › Produits chimiques de laboratoire › Ligands › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Techniques d'investigation › Modèles théoriques › Modèles moléculaires › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Métabolisme › Liaison aux protéines › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Phénomènes chimiques › Phénomènes biochimiques › Sites de fixation › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Azoles › Oxazoles › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Benzimidazoles › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Phénomènes chimiques › Structure moléculaire › Discovery of a Novel Chemo-Type for TAAR1...
questionsmedicales.fr › Techniques d'investigation › Développement de médicament › Découverte de médicament › Discovery of a Novel Chemo-Type for TAAR1...