Results 141 to 150 of about 1,018 (177)

Fat or flat? The impact of dipole moment vectors on non-covalent interactions between aromatic tags and macromolecules.

Inorg Chem Front
Holub J, Jílková A, Lemke C, Cianni L, Spiwoková P, Horn M, Breuer C, Leontovyč A, Brynda J, Mertlíková-Kaiserová H, Chanová M, Dos Reis Rocho F, Montanari CA, El-Sakkary N, Caffrey CR, Gütschow M, Hnyk D, Mareš M, Fanfrlík J.   +18 more
europepmc   +1 more source

Uncovering false positives on a virtual screening search for cruzain inhibitors

Bioorganic and Medicinal Chemistry Letters, 2008
Some unexpected promiscuous inhibitors were observed in a virtual screening protocol applied to select cruzain inhibitors from the ZINC database. Physical-chemical and pharmacophore model filters were used to reduce the database size. The selected compounds were docked into the cruzain active site. Six hit compounds were tested as inhibitors.
Leandro De Rezende, Mario Augusto Izidoro, Luiz Juliano   +2 more
exaly   +4 more sources

Tetrafluorophenoxymethyl ketone cruzain inhibitors with improved pharmacokinetic properties as therapeutic leads for Chagas’ disease [PDF]

Bioorganic and Medicinal Chemistry Letters, 2015
Inhibition of the cysteine protease cruzain from Trypanosoma cruzi has been studied pre-clinically as a new chemotherapeutic approach to treat Chagas' disease.
R Jeffrey Neitz, Clifford Bryant, Somenath Chowdhury   +2 more
exaly   +2 more sources

Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain [PDF]

ACS Medicinal Chemistry Letters, 2016
Dipeptidyl nitroalkenes are potent reversible inhibitors of cysteine proteases. Inhibitor 11 resulted to be the most potent one with Ki values of 0.49 and 0.44 nM against rhodesain and cruzain, respectively. According to enzymatic dilution and dialysis experiments, as well as computational and NMR studies, dipeptidyl nitroalkenes are tightly binding ...
Antonio Latorre, Tanja Schirmeister, Sascha Jung   +2 more
exaly   +4 more sources

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CoMFA and HQSAR of acylhydrazide cruzain inhibitors

Bioorganic & Medicinal Chemistry Letters, 2002
An approach combining CoMFA and HQSAR methods was used to describe QSAR models for a series of cruzain inhibitors having the acylhydrazide framework. A CoMFA study using two alignment orientations (I and II), three different probe atoms and changes of the lattice spacing (1 and 2 A) was performed.
Carlos R, Rodrigues, Terrence M, Flaherty, Clayton, Springer, James H, McKerrow, Fred E, Cohen   +4 more
openaire   +2 more sources

Cruzain inhibition by hydroxymethylnitrofurazone and nitrofurazone: investigation of a new target inTrypanosoma cruzi

Journal of Enzyme Inhibition and Medicinal Chemistry, 2010
Nitrofurazone (NF) and its derivative, hydroxymethylnitrofurazone (NFOH), have presented antichagasic activity. NFOH has higher activity and lower mutagenicity.
Gustavo Henrique Goulart Trossini, Carlota O Rangel-Yagui, Mario Augusto Izidoro   +2 more
exaly   +2 more sources

Discovery of potent thiosemicarbazone inhibitors of rhodesain and cruzain

Bioorganic & Medicinal Chemistry Letters, 2005
Herein we report the synthesis and evaluation of a series of thiosemicarbazones as potential inhibitors of cysteine proteases relevant to parasitic diseases. Derivatives of thiosemicarbazone 1 were discovered to be potent inhibitors of cruzain and rhodesain, crucial proteases in the life cycles of Trypanosoma cruzi and T.
Naoaki, Fujii, Jeremy P, Mallari, Elizabeth J, Hansell, Z, Mackey, Patricia, Doyle, Y M, Zhou, Jiri, Gut, Philip J, Rosenthal, James H, McKerrow, R Kiplin, Guy   +9 more
openaire   +2 more sources

2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L

Bioorganic and Medicinal Chemistry, 2008
Hologram quantitative structure-activity relationships (HQSAR) were applied to a data set of 41 cruzain inhibitors. The best HQSAR model (Q(2) = 0.77; R-2 = 0.90) employing Surflex-Sim, as training and test sets generator, was obtained using atoms, bonds,
Tudor I Oprea, CARLOS A Montanari
exaly   +2 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, Fabiana Rosini, Daniela De Vita   +2 more
exaly   +3 more sources

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 ...
Rafaela Salgado Ferreira, Saulo Fernandes de Andrade   +1 more
exaly   +3 more sources