Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Josmar R. Rocha"'
Autor:
Antonio C B Burtoloso, Sérgio de Albuquerque, Mark Furber, Juliana C Gomes, Cristiana Gonçalez, Peter W Kenny, Andrei Leitão, Carlos A Montanari, José Carlos Quilles, Jean F R Ribeiro, Josmar R Rocha
Publikováno v:
PLoS Neglected Tropical Diseases, Vol 11, Iss 2, p e0005343 (2017)
The cysteine protease cruzipain is considered to be a validated target for therapeutic intervention in the treatment of Chagas disease. Anti-trypanosomal activity against the CL Brener strain of T. cruzi was observed in the 0.1 μM to 1 μM range for
Externí odkaz:
https://doaj.org/article/c040bb0a668b427ebd712530ad099df5
Autor:
Leandro A A Avelar, Cristian D Camilo, Sérgio de Albuquerque, William B Fernandes, Cristiana Gonçalez, Peter W Kenny, Andrei Leitão, James H McKerrow, Carlos A Montanari, Erika V Meñaca Orozco, Jean F R Ribeiro, Josmar R Rocha, Fabiana Rosini, Marta E Saidel
Publikováno v:
PLoS Neglected Tropical Diseases, Vol 9, Iss 7, p e0003916 (2015)
A series of compounds based on the dipeptidyl nitrile scaffold were synthesized and assayed for their inhibitory activity against the T. cruzi cysteine protease cruzain. Structure activity relationships (SARs) were established using three, eleven and
Externí odkaz:
https://doaj.org/article/c07c0749619b40c0b5dab804ecd2bd13
Autor:
Helton J Wiggers, Josmar R Rocha, William B Fernandes, Renata Sesti-Costa, Zumira A Carneiro, Juliana Cheleski, Albérico B F da Silva, Luiz Juliano, Maria H S Cezari, João S Silva, James H McKerrow, Carlos A Montanari
Publikováno v:
PLoS Neglected Tropical Diseases, Vol 7, Iss 8, p e2370 (2013)
A multi-step cascade strategy using integrated ligand- and target-based virtual screening methods was developed to select a small number of compounds from the ZINC database to be evaluated for trypanocidal activity. Winnowing the database to 23 selec
Externí odkaz:
https://doaj.org/article/f12209661acd4a60a2472e7ba9b7fbeb
Autor:
Caio Haddad Franco, Josmar R. Rocha, Carolina B. Moraes, Antonio C. B. Burtoloso, Daniel G. Silva, Daniela De Vita, Carlos A. Montanari, Peter W. Kenny, Andrei Leitão, Jean F. R. Ribeiro, Lorenzo Cianni, Lucio H. Freitas-Junior
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The effects on potency of cruzain inhibition of replacing a nitrile group with alternative warheads were explored. The oxime was almost an order of magnitude more potent than the corresponding nitrile and has the potential to provide access to the pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a458345f2b22da4227d15e544da7adc
https://doi.org/10.1016/j.bmcl.2017.10.002
https://doi.org/10.1016/j.bmcl.2017.10.002
Autor:
Ricardo Gargano, Jean F. R. Ribeiro, Carlos A. Montanari, Geraldo Rodrigues Sartori, Josmar R. Rocha, João B. L. Martins, Nádia Melo Borges
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The main purpose of this study was to address the performance of virtual screening methods based on ligands and the protein structure of acetylcholinesterase (AChE) in order to retrieve novel human AChE (hAChE) inhibitors. In addition, a protocol was
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::595d8f445d685ee0af1130d4e5fa373e
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The HQSAR, molecular docking, and ROCS were applied to a data-set of 57 cruzain inhibitors. The best HQSAR model (q2 = .70, r2 = .95, = .62, = .09 and = .26), employing well-balanced, diverse training (40) and test (17) sets, was obtained using atoms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a4a098cff29c768ace291c7d67b45ea
Autor:
Igor M. Prokopczyk, Peter W. Kenny, Josmar R. Rocha, Carlos A. Montanari, Nádia Melo Borges, Jean F. R. Ribeiro, Geraldo Rodrigues Sartori
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
This Perspective explores how consideration of hydrogen bonding can be used to both predict and better understand partition coefficients. It is shown how polarity of both compounds and substructures can be estimated from measured alkane/water partiti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c72681d7bc7bc43837085335c77cff4
Autor:
Elisangela Costa, M. H. Vasconcelos, S. Ahmed, Emília Sousa, Madalena Pinto, Josmar R. Rocha, Raquel T. Lima, Kantima Choosang, Pannee Pakkong, Shrawan Kumar Singh, Carlos A. Montanari
Publikováno v:
Current Topics in Medicinal Chemistry. 14:1033-1044
The activity of the enzyme steroid sulfatase (STS) is high in breast tumors and elevated levels of STS mRNA expression have been associated with a poor prognosis. Potent STS irreversible inhibitors have been developed, paving the way to use this new
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa142fc574e22a9ef5668346795e6a50
https://doi.org/10.2174/1568026614666140324124807
https://doi.org/10.2174/1568026614666140324124807
Autor:
Carlos A. Montanari, Rosivaldo S. Borges, Albérico B. F. da Silva, Josmar R. Rocha, Luana Melo Diogo de Queiroz, Andrei Leitão, Pergentino José da Cunha Sousa
Publikováno v:
Chemical Biology & Drug Design. 80:99-105
A ligand-based drug design study was performed to acetaminophen regioisomers as analgesic candidates employing quantum chemical calculations at the DFT/B3LYP level of theory and the 6-31G* basis set. To do so, many molecular descriptors were used suc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0e55dffbdb2d2d353c89f71d1580ec83
https://doi.org/10.1111/j.1747-0285.2012.01372.x
https://doi.org/10.1111/j.1747-0285.2012.01372.x
Autor:
Carlos A. Montanari, Renato F. Freitas, Ana Paula Ulian de Araújo, Juliana Cheleski, Josmar R. Rocha, H.J. Wiggers
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
Trypanosomes are flagellated protozoa responsible for serious parasitic diseases that have been classified by the World Health Organization as tropical sicknesses of major importance. One important drug target receiving considerable attention is the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::411f1079c96c580d03e5862817084647
https://doi.org/10.1016/j.pep.2010.11.013
https://doi.org/10.1016/j.pep.2010.11.013