Results 31 to 40 of about 1,018 (177)

Machine Learning-Guided Repositioning of a SARS-CoV-2-Targeting Molecular Series as Cruzain Inhibitors. [PDF]

ChemMedChem
An ExtraTrees machine learning (ML) model is used to reposition a SARS‐CoV‐2‐directed library of peptidomimetic compounds as cruzain inhibitors for Chagas disease. Potent binders with a novel P1 moiety (for cruzain) are identified and validated by calorimetry.
Lameiro RF, Barbosa LF, Cardoso ER, Ho BS, Martins FCP, de Melo BC, Rosini F, Shamim A, Souza PM, de Souza WF, Montanari CA.   +10 more
europepmc   +2 more sources

Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease. [PDF]

Protein Sci
Abstract Cruzain (Cz), the major cysteine protease of Trypanosoma cruzi, the etiological agent of Chagas disease, employs Cys25 as its catalytic nucleophile, enabling peptide bond hydrolysis via nucleophilic attack on the carbonyl carbon of substrates.
da Costa CHS, Bonatto V, Santos HBT, Souza CGDS, Montanari CA, Skaf MS, Luque FJ, Lameira J.   +7 more
europepmc   +2 more sources

Computational approaches towards the discovery and optimisation of cruzain inhibitors. [PDF]

Mem Inst Oswaldo Cruz, 2022
The need to develop safer and more efficacious drugs to treat Chagas disease has motivated the search for cruzain inhibitors. Cruzain is the recombinant, truncated version of cruzipain, a cysteine protease from Trypanosoma cruzi with important roles during the parasite life cycle.
Santos VC, Ferreira RS.
europepmc   +5 more sources

TropMol-Caipora: A Cloud-Based Web Tool to Predict Cruzain Inhibitors by Machine Learning [PDF]

ACS Omega
Thiago H. Doring
doaj   +2 more sources

Predictive Global Models of Cruzain Inhibitors with Large Chemical Coverage [PDF]

ACS Omega, 2021
Chagas disease affects 8-11 million people worldwide, most of them living in Latin America. Moreover, migratory phenomena have spread the infection beyond endemic areas. Efforts for the development of new pharmacological therapies are paramount as the pharmacological profile of the two marketed drugs currently available, nifurtimox and benznidazole ...
Jose Guadalupe Rosas-Jimenez, Marco A. Garcia-Revilla, Abraham Madariaga-Mazon, Karina Martinez-Mayorga   +3 more
doaj   +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   +3 more sources

In vitro and in vivo studies of the trypanocidal properties of WRR-483 against Trypanosoma cruzi. [PDF]

PLoS Neglected Tropical Diseases, 2010
Cruzain, the major cysteine protease of Trypanosoma cruzi, is an essential enzyme for the parasite life cycle and has been validated as a viable target to treat Chagas' disease.
Yen Ting Chen, Linda S Brinen, Iain D Kerr, Elizabeth Hansell, Patricia S Doyle, James H McKerrow, William R Roush   +6 more
doaj   +1 more source

Co-cultivation and Medium Optimization: A Strategy for Discovering Fungal-derived Protease Inhibitors. [PDF]

Chem Biodivers
ABSTRACT The fungi Fusarium guttiforme and Phytophthora palmivora were cultivated in four different media (Potato Dextrose Agar, Czapek, rice, and ISP2) and co‐cultured to stimulate fungal interactions and enhance secondary metabolite production. Promising extracts were fractionated, yielding compounds such as the iron complex of fusaric acid (1 ...
Mazucato VS, Tonani L, von Zeska Kress MR, Andricopulo AD, Barbosa G, Krogh R, Gomes Ferreira LL, Vieira PC.   +7 more
europepmc   +2 more sources

The SARS‐CoV‐2 main protease (Mpro): Structure, function, and emerging therapies for COVID‐19

MedComm, Volume 3, Issue 3, September 2022., 2022
A comprehensive summary of recent advances in SARS‐CoV‐2 3CLpro inhibitors (including marketed drugs, peptidomimetic, and non‐peptidomimetic synthetic compounds, as well as natural compounds and their derivatives), including the inhibitory activities, inhibitory mechanisms, and key structural features, provides new insights for designing and developing
Qing Hu, Yuan Xiong, Guang‐Hao Zhu, Ya‐Ni Zhang, Yi‐Wen Zhang, Ping Huang, Guang‐Bo Ge   +6 more
wiley   +1 more source

The Impact of Activity‐Based Protein Profiling in Malaria Drug Discovery

ChemMedChem, Volume 17, Issue 14, July 19, 2022., 2022
Activity‐based protein profiling has impacted several biological research areas by providing functional fingerprints of enzymatic activity in complex proteomes. We discuss the main achievements of ABPP in the field of malaria research, including characterization of pathologically‐relevant enzymes, target and mechanism deconvolution of antimalarials ...
Luís A. R. Carvalho, Gonçalo J. L. Bernardes   +1 more
wiley   +1 more source