Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro

Autor: Santiago M. Ruatta, Denis N. Prada Gori, Martín Fló Díaz, Franca Lorenzelli, Karen Perelmuter, Lucas N. Alberca, Carolina L. Bellera, Andrea Medeiros, Gloria V. López, Mariana Ingold, Williams Porcal, Estefanía Dibello, Irina Ihnatenko, Conrad Kunick, Marcelo Incerti, Martín Luzardo, Maximiliano Colobbio, Juan Carlos Ramos, Eduardo Manta, Lucía Minini, María Laura Lavaggi, Paola Hernández, Jonas Šarlauskas, César Sebastian Huerta García, Rafael Castillo, Alicia Hernández-Campos, Giovanni Ribaudo, Giuseppe Zagotto, Renzo Carlucci, Noelia S. Medrán, Guillermo R. Labadie, Maitena Martinez-Amezaga, Carina M. L. Delpiccolo, Ernesto G. Mata, Laura Scarone, Laura Posada, Gloria Serra, Theodora Calogeropoulou, Kyriakos Prousis, Anastasia Detsi, Mauricio Cabrera, Guzmán Alvarez, Adrián Aicardo, Verena Araújo, Cecilia Chavarría, Lucija Peterlin Mašič, Melisa E. Gantner, Manuel A. Llanos, Santiago Rodríguez, Luciana Gavernet, Soonju Park, Jinyeong Heo, Honggun Lee, Kyu-Ho Paul Park, Mariela Bollati-Fogolín, Otto Pritsch, David Shum, Alan Talevi, Marcelo A. Comini

Publikováno v: Frontiers in Pharmacology, Vol 14 (2023)

Introduction: The identification of chemical compounds that interfere with SARS-CoV-2 replication continues to be a priority in several academic and pharmaceutical laboratories. Computational tools and approaches have the power to integrate, process

Externí odkaz: https://doaj.org/article/37a7aaacc38c4e40801eaddd5b8743ba

Synthesis and antiplasmodial assessment of nitazoxanide and analogs as new antimalarial candidates

Autor: Camila Irabuena, Laura Scarone, Guilherme Eduardo de Souza, Anna Caroline Campos Aguiar, Giovana Rossi Mendes, Rafael Victorio Carvalho Guido, Gloria Serra

Publikováno v: Medicinal Chemistry Research
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

During the last years, the progression to control malaria disease seems to be slowed and WHO (World Health Organization) reported a modeling analysis with the prediction of the increase in malaria morbidity and mortality in sub-Saharan Africa during

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9050cf0d0f6dd0cafbe4271da55fd0b6
http://europepmc.org/articles/PMC8794615

Novel bisthiazole ligand and its copper(II) complex with unusual seven membered ring: Synthesis, characterization, experimental and theoretical study of the effect of ligand flexibility, and antimicrobial activity

Autor: Ana Acevedo, Javier Ellena, Gloria Serra, Natalia Alvarez, María H. Torre, Gianella Facchin, Francesca Velluti, Graciela Borthagaray, Laura Scarone

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

In the search of antimicrobial agents a novel bisthiazole ligand containing a methylamine linker (ethyl 2-((2-methylthiazole-4-yl)methylamino)thiazole-4-carboxylate (BTa) and its copper(II) complex [CuCl2BTa]·2H2O were synthetized. Both compounds we

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccb2633f69fdf9785168cd7a654b0220
https://doi.org/10.1016/j.poly.2021.115490

Synthesis, Profiling, and in Vivo Evaluation of Cyclopeptides Containing N-Methyl Amino Acids as Antiplasmodial Agents

Autor: Francisco-J. Gamo, Diver Sellanes, Laura M. Sanz, Anna Caroline Campos Aguiar, Elizabeth A. Winzeler, Catherine Fagundez, Stella Peña, Vanessa Yardley, Juliana Oliveira de Souza, Rafael Victorio Carvalho Guido, Gloria Serra, Laura Scarone, Lindsay B. Stewart, Sabine Ottilie

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

[Image: see text] Malaria is a major tropical disease where important needs are to mitigate symptoms and to prevent the establishment of infection. Cyclopeptides containing N-methyl amino acids with in vitro activity against erythrocytic forms as wel

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43d138e287cb4e19568d42017733795a
https://europepmc.org/articles/PMC6331169/

Synthesis of cyclohexapeptides as antimalarial and anti-trypanosomal agents

Autor: Eduardo Manta, Lindsay B. Stewart, Diver Sellanes, Laura Scarone, Gloria Serra, Marcelo A. Comini, Vanessa Yardley, Andrea Medeiros, Judit Tulla-Puche, Stella Peña, Catherine Fagundez, Fernando Albericio

Publikováno v: Med. Chem. Commun.. 5:1309-1316

Cyclohexapeptide analogs of natural products were obtained in very good yields by a combination of solid-phase peptide synthesis, for the linear peptide, and solution cyclization. The activities against Plasmodium falciparum K1, Trypanosoma brucei br

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d0b244513628217bda601a7234218a58
https://doi.org/10.1039/c4md00135d