[HTML][HTML] Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease
I Beltran-Hortelano, V Alcolea, M Font… - Bioorganic & medicinal …, 2022 - Elsevier
Chagas disease (CD) is a centenarian neglected parasitosis caused by the protozoan
Trypanosoma cruzi (T. cruzi). Despite the continuous efforts of many organizations and …
Trypanosoma cruzi (T. cruzi). Despite the continuous efforts of many organizations and …
Recent developments in free energy calculations for drug discovery
The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
Molecular targets for Chagas disease: validation, challenges and lead compounds for widely exploited targets
M Laureano de Souza, TJWJD Lapierre… - Expert Opinion on …, 2023 - Taylor & Francis
Introduction Chagas disease (CD) imposes social and economic burdens, yet the available
treatments have limited efficacy in the disease's chronic phase and cause serious adverse …
treatments have limited efficacy in the disease's chronic phase and cause serious adverse …
Computational identification of potential anti-inflammatory natural compounds targeting the p38 mitogen-activated protein kinase (MAPK): Implications for COVID-19 …
Severely ill coronavirus disease 2019 (COVID-19) patients show elevated concentrations of
pro-inflammatory cytokines, a situation commonly known as a cytokine storm. The p38 …
pro-inflammatory cytokines, a situation commonly known as a cytokine storm. The p38 …
Structure-based discovery of novel cruzain inhibitors with distinct trypanocidal activity profiles
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 …
thus far available have limited efficacy and several side effects. This encourages the search …
Identification of promising antiviral drug candidates against non-structural protein 15 (NSP15) from SARS-CoV-2: an in silico assisted drug-repurposing study
The recent COVID-19 pandemic caused by SARS-CoV-2 has recorded a high number of
infected people across the globe. The virulent nature of the virus makes it necessary for us to …
infected people across the globe. The virulent nature of the virus makes it necessary for us to …
Structure-based virtual screening, molecular docking, molecular dynamics simulation and pharmacokinetic modelling of cyclooxygenase-2 (COX-2) inhibitor for the …
Colorectal cancer is the third most frequent cause of cancer worldwide and is more
prevalent in older individuals of all ages. The recent statistics from World Health …
prevalent in older individuals of all ages. The recent statistics from World Health …
[HTML][HTML] Computational approaches towards the discovery and optimisation of cruzain inhibitors
VC Santos, RS Ferreira - Memórias do Instituto Oswaldo Cruz, 2022 - SciELO Brasil
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 …
motivated the search for cruzain inhibitors. Cruzain is the recombinant, truncated version of …
Understanding structure–activity relationships for trypanosomal cysteine protease inhibitors by simulations and free energy calculations
The protozoan cysteine proteases cruzain in Trypanosoma cruzi and rhodesain in
Trypanosoma brucei are therapeutic targets for Chagas disease and Human African …
Trypanosoma brucei are therapeutic targets for Chagas disease and Human African …
The Power of Molecular Dynamics Simulations and Their Applications to Discover Cysteine Protease Inhibitors
IJ dos Santos Nascimento… - Mini Reviews in …, 2024 - ingentaconnect.com
A large family of enzymes with the function of hydrolyzing peptide bonds, called peptidases
or cysteine proteases (CPs), are divided into three categories according to the peptide chain …
or cysteine proteases (CPs), are divided into three categories according to the peptide chain …