Results 131 to 140 of about 1,668 (161)

Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors

European Journal of Medicinal Chemistry, 2018
Chagas disease and Human African trypanosomiasis (HAT) are important public health issues in Latin American and sub-Saharan African countries, respectively, and are responsible for a significant number of deaths. The drugs currently used to treat Chagas disease and HAT present efficacy, toxicity, and/or resistance issues; thus, there is a clear need ...
Saulo Fernandes Andrade, Rafaela S Ferreira   +1 more
exaly   +3 more sources

Structure of Cruzipain/Cruzain Inhibitors Isolated from Bauhinia bauhinioides Seeds

bchm, 2001
The saline extract of Bauhinia bauhinioides dry seeds was shown to inhibit cruzipain, a cysteine proteinase from Trypanosoma cruzi. The inhibitory activity was assigned to a protein with 164 amino acid residues and molecular mass of 18 034 Da that was purified by chromatography on DEAE-Sephadex, trypsin-Sepharose (removal of trypsin inhibitors), Mono Q
C, de Oliveira, L A, Santana, A K, Carmona, M H, Cezari, M U, Sampaio, C A, Sampaio, M L, Oliva   +6 more
openaire   +2 more sources

Novel Trypanocidal Thiophen-Chalcone Cruzain Inhibitors: Structure- and Ligand-Based Studies

Future Medicinal Chemistry, 2022
Background: Chagas disease is a neglected tropical disease that affects millions of people worldwide and for which no effective treatment is available. Materials & methods: 17 chalcones were synthesized, for which the inhibition of cruzain and trypanocidal activity were investigated.
Aldo S de Oliveira, Marilia Valli, Leonardo LG Ferreira, Julia M Souza, Renata Krogh, Lidiane Meier, Heitor R Abreu, Bruna G Voltolini, Luana C Llanes, Ricardo J Nunes, Antonio L Braga, Adriano D Andricopulo   +11 more
openaire   +2 more sources

Impact of different protonation states on virtual screening performance against cruzain

Chemical Biology & Drug Design, 2022
AbstractThe cysteine protease cruzain is a Chagas disease target, exploited in computational studies. However, there is no consensus on the protonation states of the active site residues Cys25, His162, and Glu208 at the enzyme's active pH range. We evaluated the impact of different protonation states of these residues on docking calculations. Through a
Viviane Corrêa, Santos, Augusto César Broilo, Campos, Birgit J, Waldner, Klaus R, Liedl, Rafaela Salgado, Ferreira   +4 more
openaire   +2 more sources

Structure-based discovery of novel cruzain inhibitors with distinct trypanocidal activity profiles

European Journal of Medicinal Chemistry, 2023
Over 110 years after the first formal description of Chagas disease, the trypanocidal drugs thus far available have limited efficacy and several side effects. This encourages the search for novel treatments that inhibit T. cruzi targets. One of the most studied anti-T.
Lucianna Helene Santos, Peter Kolb, Rafaela S Ferreira   +2 more
exaly   +3 more sources

Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors

Bioorganic Chemistry, 2018
Cruzain is the major cysteine protease of Trypanosoma cruzi, the etiological agent of Chagas disease. Reversible covalent cruzain inhibitors can block the steps of cell differentiation in the parasite and kill the organism. To this end, the description of how inhibitors modified at the P2/P3 positions lead to analogs with greater cruzain affinity to ...
Lorenzo Cianni, Daniela De Vita, Andrei Leitao   +2 more
exaly   +3 more sources

Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors

Journal of Biomolecular Structure and Dynamics, 2016
The HQSAR, molecular docking, and ROCS were applied to a data-set of 57 cruzain inhibitors. The best HQSAR model (q2 = .70, r2 = .95, [Formula: see text] = .62, [Formula: see text] = .09 and [Formula: see text] = .26), employing well-balanced, diverse training (40) and test (17) sets, was obtained using atoms (A), bonds (B), and hydrogen (H) as ...
Daniel Gedder Silva, Josmar Rodrigues Rocha, Geraldo Rodrigues Sartori, Carlos Alberto Montanari   +3 more
openaire   +2 more sources

Molecular Docking Studies Applied to a Dataset of Cruzain Inhibitors

Current Computer-Aided Drug Design, 2018
Chagas' disease is one of the main causes of heart failure in developing countries. The disadvantages of current therapy include the undesirable side-effects, resistance, and therapeutic adhesion. The development of new efficient and safe drugs is, therefore, an issue of extreme importance.In order to gain a better understanding of how the compounds ...
Edeildo Ferreira, da Silva-Junior, Paulo Henrique, Barcellos Franca, Frederico Favaro, Ribeiro, Francisco Jaime, Bezerra Mendonca-Junior, Luciana, Scotti, Marcus Tullius, Scotti, Thiago Mendonca, de Aquino, Joao Xavier, de Araujo-Junior   +7 more
openaire   +2 more sources

Molecular Modeling Suggests Cruzain Specificity for Peptide Primaquine Prodrugs

Letters in Drug Design & Discovery, 2010
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) ; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) ; Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) ; Processo FAPESP: 01/01192-3 ; Processo FAPESP: 08/58723-0 ; CAPES: 00019 03-8 ; Chagas' disease, infection caused by the protozoan Trypanosoma cruzi,
Goulart Trossini, Gustavo Henrique, Chin, Chung Man, de Souza Menezes, Carla Maria, Ferreira, Elizabeth Igne   +3 more
openaire   +2 more sources

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism

Journal of Chemical Information and Modeling, 2020
Reversible and irreversible covalent ligands are advanced cysteine protease inhibitors in the drug development pipeline. K777 is an irreversible inhibitor of cruzain, a necessary enzyme for the survival of the Trypanosoma cruzi (T. cruzi) parasite, the causative agent of Chagas disease.
José Rogério A. Silva, Lorenzo Cianni, Deborah Araujo, Pedro Henrique Jatai Batista, Daniela de Vita, Fabiana Rosini, Andrei Leitão, Jerônimo Lameira, Carlos A. Montanari   +8 more
openaire   +3 more sources