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Journal of Enzyme Inhibition and Medicinal Chemistry Volume 23, 2008 - Issue 6
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Research Article

Structure-activity relationships for a class of selective inhibitors of the major cysteine protease from Trypanosoma cruzi

Rafael V. C. Guido Laboratório de Química Medicinal e Computacional, Centro de Biotecnologia Molecular Estrutural, Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador São-carlense 400São Carlos-SP, 13560-970, Brazil
,
Gustavo H. G. Trossini Laboratório de Planejamento e Síntese de Quimioterápicos Potenciais Contra Endemias Tropicais, Faculdade de Ciências Farmacêuticas, Universidade de São Paulo, Av. Professor Lineu Prestes 580São Paulo-SP, 05508-900, Brazil
,
Marcelo S. Castilho Laboratório de Bioinformática e Modelagem Molecular, Faculdade de Farmácia, Universidade Federal da Bahia, Campus Universitário de OndinaSalvador-BA, 40170-290, Brazil
,
Glaucius Oliva Laboratório de Química Medicinal e Computacional, Centro de Biotecnologia Molecular Estrutural, Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador São-carlense 400São Carlos-SP, 13560-970, Brazil
,
Elizabeth I. Ferreira Laboratório de Planejamento e Síntese de Quimioterápicos Potenciais Contra Endemias Tropicais, Faculdade de Ciências Farmacêuticas, Universidade de São Paulo, Av. Professor Lineu Prestes 580São Paulo-SP, 05508-900, Brazil
&
Adriano D. Andricopulo Laboratório de Química Medicinal e Computacional, Centro de Biotecnologia Molecular Estrutural, Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador São-carlense 400São Carlos-SP, 13560-970, BrazilCorrespondence[email protected]
Pages 964-973 | Received 28 Aug 2007, Accepted 25 Oct 2007, Published online: 20 Oct 2008

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Marina Candido Primi, Vinícius Gonçalves Maltarollo, Juliana Gallottini Magalhães, Matheus Malta de Sá, Carlota Oliveira Rangel-Yagui & Gustavo Henrique Goulart Trossini. (2016) Convergent QSAR studies on a series of NK3 receptor antagonists for schizophrenia treatment. Journal of Enzyme Inhibition and Medicinal Chemistry 31:2, pages 283-294.
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Rafaela S Ferreira, Rafael VC Guido, Adriano D Andricopulo & Glaucius Oliva. (2011) In silico screening strategies for novel inhibitors of parasitic diseases. Expert Opinion on Drug Discovery 6:5, pages 481-489.
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Gabriel Jasinski, Emir Salas-Sarduy, Daniel Vega, Lucas Fabian, M. Florencia Martini & Albertina G. Moglioni. (2023) Design, synthesis and biological evaluation of novel thiosemicarbazones as cruzipain inhibitors. European Journal of Medicinal Chemistry 254, pages 115345.
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Jose Guadalupe Rosas-Jimenez, Marco A. Garcia-Revilla, Abraham Madariaga-Mazon & Karina Martinez-Mayorga. (2021) Predictive Global Models of Cruzain Inhibitors with Large Chemical Coverage. ACS Omega 6:10, pages 6722-6735.
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Anacleto S. de Souza, Marcelo T. de Oliveira & Adriano D. Andricopulo. (2017) Development of a pharmacophore for cruzain using oxadiazoles as virtual molecular probes: quantitative structure–activity relationship studies. Journal of Computer-Aided Molecular Design 31:9, pages 801-816.
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Gevanio Bezerra de Oliveira Filho, Marcos Veríssimo de Oliveira Cardoso, José Wanderlan Pontes Espíndola, Luiz Felipe Gomes Rebello Ferreira, Carlos Alberto de Simone, Rafaela Salgado Ferreira, Pollyanne Lacerda Coelho, Cássio Santana Meira, Diogo Rodrigo Magalhaes Moreira, Milena Botelho Pereira Soares & Ana Cristina Lima Leite. (2015) Structural design, synthesis and pharmacological evaluation of 4-thiazolidinones against Trypanosoma cruzi. Bioorganic & Medicinal Chemistry 23:23, pages 7478-7486.
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Gustavo Trossini, Vinícius Maltarollo & Thomas Schmidt. (2014) Hologram QSAR Studies of Antiprotozoal Activities of Sesquiterpene Lactones. Molecules 19:7, pages 10546-10562.
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Rafaela S. Ferreira, Marco A. Dessoy, Ivani Pauli, Mariana L. Souza, Renata Krogh, Ana I. L. Sales, Glaucius Oliva, Luiz C. Dias & Adriano D. Andricopulo. (2014) Synthesis, Biological Evaluation, and Structure–Activity Relationships of Potent Noncovalent and Nonpeptidic Cruzain Inhibitors as Anti- Trypanosoma cruzi Agents . Journal of Medicinal Chemistry 57:6, pages 2380-2392.
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Despina Smirlis & Milena Botelho Pereira Soares. 2014. Proteins and Proteomics of Leishmania and Trypanosoma. Proteins and Proteomics of Leishmania and Trypanosoma 43 76 .
Sean Ekins & Barry A. Bunin. 2013. Trypanosomatid Diseases. Trypanosomatid Diseases 81 102 .
Diogo Rodrigo Magalhaes Moreira, Salvana Priscylla Manso Costa, Marcelo Zaldini Hernandes, Marcelo Montenegro Rabello, Gevanio Bezerra de Oliveira Filho, Cristiane Moutinho Lagos de Melo, Lucas Ferreira da Rocha, Carlos Alberto de Simone, Rafaela Salgado Ferreira, Jordana Rodrigues Barbosa Fradico, Cássio Santana Meira, Elisalva Teixeira Guimarães, Rajendra Mohan Srivastava, Valéria Rêgo Alves Pereira, Milena Botelho Pereira Soares & Ana Cristina Lima Leite. (2012) Structural Investigation of Anti- Trypanosoma cruzi 2-Iminothiazolidin-4-ones Allows the Identification of Agents with Efficacy in Infected Mice . Journal of Medicinal Chemistry 55:24, pages 10918-10936.
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Rafael V. C. Guido, Glaucius Oliva & Adriano D. Andricopulo. (2012) Structure- and ligand-based drug design approaches for neglected tropical diseases. Pure and Applied Chemistry 84:9, pages 1857-1866.
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H. J. Wiggers, J. R. Rocha, J. Cheleski & C. A. Montanari. (2011) Integration of Ligand- and Target-Based Virtual Screening for the Discovery of Cruzain Inhibitors. Molecular Informatics 30:6-7, pages 565-578.
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Matheus P. Postigo, Rafael V. C. Guido, Glaucius Oliva, Marcelo S. Castilho, Ivan da R. Pitta, Julianna F. C. de Albuquerque & Adriano D. Andricopulo. (2010) Discovery of New Inhibitors of Schistosoma mansoni PNP by Pharmacophore-Based Virtual Screening. Journal of Chemical Information and Modeling 50:9, pages 1693-1705.
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Prinessa Chellan, Shereen Nasser, Livia Vivas, Kelly Chibale & Gregory S. Smith. (2010) Cyclopalladated complexes containing tridentate thiosemicarbazone ligands of biological significance: Synthesis, structure and antimalarial activity. Journal of Organometallic Chemistry 695:19-20, pages 2225-2232.
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Julio A. Urbina. (2010) Specific chemotherapy of Chagas disease: Relevance, current limitations and new approaches. Acta Tropica 115:1-2, pages 55-68.
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Hugo Cerecetto & Mercedes González. (2010) Synthetic Medicinal Chemistry in Chagas’ Disease: Compounds at The Final Stage of “Hit-To-Lead” Phase. Pharmaceuticals 3:4, pages 810-838.
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Gustavo H.G. Trossini, Rafael V.C. Guido, Glaucius Oliva, Elizabeth I. Ferreira & Adriano D. Andricopulo. (2009) Quantitative structure–activity relationships for a series of inhibitors of cruzain from Trypanosoma cruzi: Molecular modeling, CoMFA and CoMSIA studies. Journal of Molecular Graphics and Modelling 28:1, pages 3-11.
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Lívia B. Salum & Adriano D. Andricopulo. (2009) Fragment-based QSAR: perspectives in drug design. Molecular Diversity 13:3, pages 277-285.
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Rafael V. C. Guido, Glaucius Oliva, Carlos A. Montanari & Adriano D. Andricopulo. (2008) Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies. Journal of Chemical Information and Modeling 48:4, pages 918-929.
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