Design, synthesis and biological evaluation of novel thiosemicarbazones as cruzipain inhibitors.

Thiosemicarbazones / chemistry Molecular Docking Simulation Cysteine Endopeptidases Protozoan Proteins
Chagas disease Cruzipain inhibitors Drug design QSAR Thiosemicarbazones

Journal

European journal of medicinal chemistry
ISSN: 1768-3254
Titre abrégé: Eur J Med Chem
Pays: France
ID NLM: 0420510

Informations de publication

Date de publication:
05 Jun 2023
Historique:
received: 30 01 2023
revised: 23 03 2023
accepted: 03 04 2023
medline: 8 5 2023
pubmed: 14 4 2023
entrez: 13 4 2023
Statut: ppublish

Résumé

Based on the activity of 23 TSCs on CZ taken from the literature, we have developed a QSAR model for predicting the activity of TSCs. New TSCs were designed and then tested against CZP, resulting in inhibitors with IC

Identifiants

DOI: 10.1016/j.ejmech.2023.115345 PMID: 37054562
pubmed: 37054562
pii: S0223-5234(23)00311-2
doi: 10.1016/j.ejmech.2023.115345
pii:
doi:

Substances chimiques

Thiosemicarbazones 0
cruzipain EC 3.4.22.51
Cysteine Endopeptidases EC 3.4.22.-
Protozoan Proteins 0

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

115345

Informations de copyright

Copyright © 2023 Elsevier Masson SAS. 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

Gabriel Jasinski (G)

Universidad de Buenos Aires, Facultad de Farmacia y Bioquímica, Cátedra de Química Medicinal, Buenos Aires, C1113AAD, Argentina; CONICET-Universidad de Buenos Aires, Instituto de la Química y el Metabolismo del Fármaco (IQUIMEFA), Buenos Aires, 1113, Argentina.

Emir Salas-Sarduy (E)

Instituto de Investigaciones Biotecnológicas "Dr. Rodolfo Ugalde" (IIBIO), CONICET, San Martín, Buenos Aires, 1650, Argentina; Escuela de Bio y Nanotecnología (EByN), Universidad Nacional de San Martín (UNSAM), San Martín, Buenos Aires, 1650, Argentina.

Daniel Vega (D)

Departamento de Física de la Materia Condensada, GIyA, CAC, CNEA, Buenos Aires, B1650KNA, Argentina; Escuela de Ciencia y Tecnología, UNSAM, San Martín, Buenos Aires, B1650KNA, Argentina.

Lucas Fabian (L)

CONICET-Universidad de Buenos Aires, Instituto de la Química y el Metabolismo del Fármaco (IQUIMEFA), Buenos Aires, 1113, Argentina.

M Florencia Martini (M)

Universidad de Buenos Aires, Facultad de Farmacia y Bioquímica, Cátedra de Química Medicinal, Buenos Aires, C1113AAD, Argentina; CONICET-Universidad de Buenos Aires, Instituto de la Química y el Metabolismo del Fármaco (IQUIMEFA), Buenos Aires, 1113, Argentina.

Albertina G Moglioni (AG)

Universidad de Buenos Aires, Facultad de Farmacia y Bioquímica, Cátedra de Química Medicinal, Buenos Aires, C1113AAD, Argentina; CONICET-Universidad de Buenos Aires, Instituto de la Química y el Metabolismo del Fármaco (IQUIMEFA), Buenos Aires, 1113, Argentina. Electronic address: bmoglio2015@gmail.com.

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Classifications MeSH

questionsmedicales.fr › Composés chimiques organiques › Composés du soufre › Thiosemicarbazones › Design, synthesis and biological evaluation of...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de docking moléculaire › Design, synthesis and biological evaluation of...
questionsmedicales.fr › Enzymes et coenzymes › Enzymes › Hydrolases › Peptide hydrolases › Endopeptidases › Cysteine endopeptidases › Design, synthesis and biological evaluation of...
questionsmedicales.fr › Acides aminés, peptides et protéines › Protéines › Protéines de protozoaire › Design, synthesis and biological evaluation of...