Synthesis of Thiazolidin-4-Ones Derivatives, Evaluation of Conformation in Solution, Theoretical Isomerization Reaction Paths and Discovery of Potential Biological Targets.

Molecular Docking Simulation Molecular Conformation Thiazolidines / chemistry Isomerism Animals Acetylcholinesterase / chemistry Zebrafish Magnetic Resonance Spectroscopy Janus Kinase 3 / antagonists & inhibitors Molecular Structure
DFT NMR drug-likeness molecular docking molecular dynamics thazoline

Journal

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

Informations de publication

Date de publication:
23 May 2024
Historique:
received: 23 04 2024
revised: 13 05 2024
accepted: 22 05 2024
medline: 19 6 2024
pubmed: 19 6 2024
entrez: 19 6 2024
Statut: epublish

Résumé

Thiazolin-4-ones and their derivatives represent important heterocyclic scaffolds with various applications in medicinal chemistry. For that reason, the synthesis of two 5-substituted thiazolidin-4-one derivatives was performed. Their structure assignment was conducted by NMR experiments (2D-COSY, 2D-NOESY, 2D-HSQC and 2D-HMBC) and conformational analysis was conducted through Density Functional Theory calculations and 2D-NOESY. Conformational analysis showed that these two molecules adopt

Identifiants

DOI: 10.3390/molecules29112458 PMID: 38893334
pubmed: 38893334
pii: molecules29112458
doi: 10.3390/molecules29112458
pii:
doi:

Substances chimiques

Thiazolidines 0
Acetylcholinesterase EC 3.1.1.7
Janus Kinase 3 EC 2.7.10.2

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Auteurs

Nikitas Georgiou (N)

Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece.
ORCID: 0000-0002-3226-7434

Danai Karta (D)

Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece.

Antigoni Cheilari (A)

Department of Pharmacognosy and Natural Products Chemistry, Faculty of Pharmacy, National and Kapodistrian University of Athens, Panepistimiopolis Zografou, 15771 Athens, Greece.
ORCID: 0000-0002-6180-821X

Franci Merzel (F)

Theory Department, National Institute of Chemistry, 1000 Ljubljana, Slovenia.
ORCID: 0000-0002-2748-4901

Demeter Tzeli (D)

Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece.
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., 11635 Athens, Greece.
ORCID: 0000-0003-0899-7282

Stamatia Vassiliou (S)

Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece.

Thomas Mavromoustakos (T)

Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimioupolis Zografou, 11571 Athens, Greece.
ORCID: 0000-0001-5309-992X

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Classifications MeSH

Recherchemedicale.com › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Phénomènes chimiques › Phénomènes biochimiques › Conformation moléculaire › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Composés chimiques organiques › Composés du soufre › Thiazolidines › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Phénomènes chimiques › Phénomènes de chimie organique › Isomérie › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Eucaryotes › Animaux › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Enzymes et coenzymes › Enzymes › Hydrolases › Esterases › Carboxylic ester hydrolases › Cholinesterases › Acetylcholinesterase › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Eucaryotes › Animaux › Chordés › Vertébrés › Poissons › Cypriniformes › Cyprinidae › Danio zébré › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Techniques d'investigation › Techniques de chimie analytique › Analyse spectrale › Spectroscopie par résonance magnétique › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Acides aminés, peptides et protéines › Protéines › Protéines et peptides de signalisation intracellulaire › Protein-tyrosine kinases › Janus kinases › Janus kinase 3 › Synthesis of Thiazolidin-4-Ones Derivatives,...
Recherchemedicale.com › Phénomènes chimiques › Structure moléculaire › Synthesis of Thiazolidin-4-Ones Derivatives,...