Results 41 to 50 of about 1,018 (177)

The role of quantum chemistry in covalent inhibitor design

International Journal of Quantum Chemistry, Volume 122, Issue 8, April 15, 2022., 2022
Covalent inhibitors have recently gained increased attention in drug discovery. Computational support to covalent inhibitor design includes the identification of the reaction mechanism and the determination of the reaction rate, both requiring the application of quantum chemical tools.
Levente M. Mihalovits, György G. Ferenczy, György M. Keserű   +2 more
wiley   +1 more source

Identification of a New Class of Nonpeptidic Inhibitors of Cruzain [PDF]

Journal of the American Chemical Society, 2008
Cruzain is the major cysteine protease of Trypanosoma cruzi, which is the causative agent of Chagas disease and is a promising target for the development of new chemotherapy. With the goal of developing potent nonpeptidic inhibitors of cruzain, the substrate activity screening (SAS) method was used to screen a library of protease substrates initially ...
Katrien, Brak, Patricia S, Doyle, James H, McKerrow, Jonathan A, Ellman   +3 more
openaire   +2 more sources

Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases

Chemistry – A European Journal, Volume 27, Issue 39, Page 10142-10150, July 12, 2021., 2021
A QM/MM computational study of two possible inhibition mechanisms of rhodesain cysteine protease by the dipeptidyl enoate Cbz‐Phe‐Leu‐CH=CH−CO2C2H5 confirms the dual mode of action of this family of inhibitors. Efforts focused on increasing the interaction with the residues of the S2 pocket of rhodesain could be used as a guide to design new dual ...
Kemel Arafet, Florenci V. González, Vicent Moliner   +2 more
wiley   +1 more source

Exploring Bioactive Metabolites From Fusarium falciforme and Aspergillus terreus Isolated From Protease-Rich Fruits: Antifungal, Antitrypanosomal, and Enzymatic Inhibitory Activities. [PDF]

Chem Biodivers
Metabolites from fungi isolated from protease rich‐fruits displayed antifungal, antitrypanosomal and enzymatic inhibitory activities. ABSTRACT Fungal secondary metabolites display remarkable chemical diversity and biological potential, with applications in agriculture and pharmaceuticals. This study isolated and characterized bioactive metabolites from
de Oliveira Almeida G, Mazucato VS, Tonani L, von Zeska Kress MR, Barbosa G, Krogh R, Andricopulo AD, Gomes Ferreira LL, Vieira PC.   +8 more
europepmc   +2 more sources

A Novel High‐Content Screening‐Based Method for Anti‐Trypanosoma cruzi Drug Discovery Using Human‐Induced Pluripotent Stem Cell‐Derived Cardiomyocytes

Stem Cells International, Volume 2021, Issue 1, 2021., 2021
Chagas disease is caused by Trypanosoma cruzi infection and remains a relevant cause of chronic heart failure in Latin America. The pharmacological arsenal for Chagas disease is limited, and the available anti‐T. cruzi drugs are not effective when administered during the chronic phase.
Diogo Crispim Nascimento Portella, Erik Aranha Rossi, Bruno Diaz Paredes, Tanira Matutino Bastos, Cássio Santana Meira, Carolina Vasques Kymie Nonaka, Daniela Nascimento Silva, Alex Improta-Caria, Diogo Rodrigo Magalhaes Moreira, Ana Cristina Lima Leite, Gevanio Bezerra de Oliveira Filho, José Maria Barbosa Filho, Ricardo Ribeiro dos Santos, Milena Botelho Pereira Soares, Bruno Solano de Freita Souza, Li-Ping Liu   +15 more
wiley   +1 more source

Structural determinants of specificity in the cysteine protease cruzain [PDF]

Protein Science, 1997
AbstractThe structure of cruzain, an essential protease from the parasite Trypanosoma cruzi, was determined by X‐ray crystallography bound to two different covalent inhibitors. The cruzain S2 specificity pocket is able to productively bind both arginine and phenylalanine residues.
S A, Gillmor, C S, Craik, R J, Fletterick   +2 more
openaire   +2 more sources

Anti-trypanosomal activity of non-peptidic nitrile-based cysteine protease inhibitors. [PDF]

PLoS Neglected Tropical Diseases, 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 three
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   +10 more
doaj   +1 more source

Quantum computational investigations and molecular docking studies on amentoflavone

Heliyon, 2021
Chagas disease is a neglected tropical disease caused by the protozoan parasite Trypanosoma cruzi, with approximately 6–7 million people infected worldwide, becoming a public health problem in tropical countries, thus generating an increasing demand for ...
Márcia M. Marinho, Francisco Wagner Q. Almeida-Neto, Emanuelle M. Marinho, Leonardo P. da Silva, Ramon R.P.P.B. Menezes, Ricardo P. dos Santos, Emmanuel S. Marinho, Pedro de Lima-Neto, Alice M.C. Martins   +8 more
doaj   +1 more source

Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design

Acta Crystallographica Section F Structural Biology Communications, 2019
Chagas disease, which is caused by Trypanosoma cruzi, affects more than six million people worldwide. Cruzain is the major cysteine protease involved in the survival of this parasite. Here, the expression, purification and crystallization of this enzyme are reported.
Elany, Barbosa da Silva, Elfriede, Dall, Peter, Briza, Hans, Brandstetter, Rafaela Salgado, Ferreira   +4 more
openaire   +3 more sources

On the intrinsic reactivity of highly potent trypanocidal cruzain inhibitors

RSC Medicinal Chemistry, 2020
Aldehyde peptide like compounds display a bivalent reactive profile and improved antichagasic potency.
Vinicius Bonatto, Pedro Henrique Jatai Batista, Lorenzo Cianni, Daniela De Vita, Daniel G. Silva, Rodrigo Cedron, Daiane Y. Tezuka, Sérgio de Albuquerque, Carolina Borsoi Moraes, Caio Haddad Franco, Jerônimo Lameira, Andrei Leitão, Carlos A. Montanari   +12 more
openaire   +3 more sources