Identification of inhibitors as drug candidates against Chagas disease

SC Araujo, RM de Angelo, H Barbosa… - … of Medicinal Chemistry, 2023 - Elsevier
cruzain and BDF2 as key biological targets for the survival of the parasite. Our objective was
to identify potential inhibitors … the particular characteristics of each target (cruzain and BDF2) …

On the intrinsic reactivity of highly potent trypanocidal cruzain inhibitors

V Bonatto, PHJ Batista, L Cianni, D De Vita… - … Medicinal Chemistry, 2020 - pubs.rsc.org
characterization reveals a fast reversible mode of binding. In the second step, we explored
the effects on potency of cruzain … a covalent bond between the inhibitor and target. The latter …

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

VC Santos, PG Leite, LH Santos, PG Pascutti… - … of Medicinal Chemistry, 2023 - Elsevier
… by revealing the need to target various cruzipain subtypes. … The analysis of available
complexes revealed a high frequency of … characteristics (eg, high energy conformations containing …

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

VC Santos, RS Ferreira - Memórias do Instituto Oswaldo Cruz, 2022 - SciELO Brasil
Analysis of cruzain crystal structures reveals that the S3 to S1’ sub-pockets usually interact
Another challenge in working with cruzain as a drug target is that it belongs to the cruzipain …

Thiosemicarbazone derivatives: Evaluation as cruzipain inhibitors and molecular modeling study of complexes with cruzain

G Jasinski, E Salas-Sarduy, D Vega, L Fabian… - … & Medicinal Chemistry, 2022 - Elsevier
… The interest in CZP as a drug target has prompted the development of several types of … The
analysis of the intermolecular interactions in the crystal lattice reveals that the crystal structure …

Predictive global models of cruzain inhibitors with large chemical coverage

JG Rosas-Jimenez, MA Garcia-Revilla… - ACS …, 2021 - ACS Publications
… in screening assays using cruzain as the biological target. After this … Figure 4 shows selected
compounds from our data set. … However, this analysis focuses on the core structure of the …

Chemoinformatics studies on a series of imidazoles as cruzain inhibitors

AR Medeiros, LLG Ferreira, ML de Souza… - Biomolecules, 2021 - mdpi.com
… indices analysis (CoMSIA, r 2 pred = 0.73) revealed 3D … and is a validated molecular target
for Chagas disease drug … Trp184 was revealed to be highly relevant to cruzain inhibition. …

Cruzain and rhodesain inhibitors: last decade of advances in seeking for new compounds against American and African trypanosomiases

IJ dos Santos Nascimento… - … medicinal chemistry, 2021 - ingentaconnect.com
… , and explore cruzain and rhodesain as promising targets in … Also, in silico analysis at cruzain
revealed that compound (76… database revealed that 38 patents for cruzain inhibitors and 6 …

Experimental and computational study of aryl-thiosemicarbazones inhibiting cruzain reveals reversible inhibition and a stepwise mechanism

LC Martins, RB de Oliveira, J Lameira… - Journal of Chemical …, 2023 - ACS Publications
… used in covalent inhibitors targeting cruzain. Despite its … Inhibitor Bearing a Two-Step
Mechanism As the initial step to characterize the molecular mechanism of cruzain inhibition by …

Molecular targets for Chagas disease: validation, challenges and lead compounds for widely exploited targets

M Laureano de Souza, TJWJD Lapierre… - … Therapeutic Targets, 2023 - Taylor & Francis
… We highlight the proteins cruzain (CZ), … vitro assessment revealed a satisfactory balance
between CZ inhibition, in … Nevertheless, an analysis of the current drug candidates for CD shows