Design, synthesis, and biological evaluation of THIQ as antidepressive agents.

Molecular Docking Simulation Antidepressive Agents Swimming Structure-Activity Relationship Tetrahydroisoquinolines
Antidepressants Forced swimming test Molecular docking Molecular dynamics simulation Tail suspension test Tetrahydroisoquinolines (THIQ)

Journal

Bioorganic & medicinal chemistry letters
ISSN: 1464-3405
Titre abrégé: Bioorg Med Chem Lett
Pays: England
ID NLM: 9107377

Informations de publication

Date de publication:
15 10 2023
Historique:
received: 24 07 2023
revised: 05 09 2023
accepted: 06 09 2023
medline: 23 10 2023
pubmed: 10 9 2023
entrez: 9 9 2023
Statut: ppublish

Résumé

7-substituted tetrahydroisoquinolines derivatives were designed, synthesized, and evaluated for neuroprotective properties. We summarized the preliminary structure activity relationships (SAR). Compound 3i was screened as a hit compound and its antidepressant activity was evaluated by employing the forced swimming test, tail suspension test. Additionally, ADMET profile (absorption, distribution, metabolism, excretion and toxicity properties) of the compound 3i was predicted in order to evaluate their lead-like properties and safety. The interaction of compound 3i bound to MAO-A was explored using molecular docking and molecular dynamics simulation. Results of biological studies revealed that the compound 3i exhibited almost equal antidepressant activity compared with magnoflorine. Compound 3i is predicted to possess good drug like properties and safety based on ADMET profile predictions. This work provides ideas for the drugs discovery of antidepressant agents.

Identifiants

DOI: 10.1016/j.bmcl.2023.129470 PMID: 37689215
pubmed: 37689215
pii: S0960-894X(23)00348-7
doi: 10.1016/j.bmcl.2023.129470
pii:
doi:

Substances chimiques

Antidepressive Agents 0
Tetrahydroisoquinolines 0

Types de publication

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

Langues

eng

Sous-ensembles de citation

IM

Pagination

129470

Informations de copyright

Copyright © 2023 Elsevier Ltd. All rights reserved.

Déclaration de conflit d'intérêts

Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Auteurs

Xiaopeng Wei (X)

Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin, PR China.

Man Zhang (M)

Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin, PR China.

Yijing Guo (Y)

Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin, PR China.

Qianqian Chang (Q)

Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin, PR China.

Wei Qiao (W)

Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics, School of Pharmacy, Tianjin Medical University, Tianjin, PR China. Electronic address: qiaowei@tmu.edu.cn.

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Classifications MeSH

questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Design, synthesis, and biological evaluation...
questionsmedicales.fr › Actions chimiques et utilisations › Actions pharmacologiques › Utilisations thérapeutiques › Agents du système nerveux central › Psychoanaleptiques › Antidépresseurs › Design, synthesis, and biological evaluation...
questionsmedicales.fr › Activités humaines › Activités de loisirs › Loisir › Sports › Sports nautiques › Natation › Design, synthesis, and biological evaluation...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Design, synthesis, and biological evaluation...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Isoquinoléines › Tétrahydroisoquinoléines › Design, synthesis, and biological evaluation...