Graph neural networks and molecular docking as two complementary approaches for virtual screening: a case study on Cruzain

Autor: Adriano Martin Luchi, José Leonardo Gomez Chávez, Roxana Noelia Villafañe, Germán Andrés Conti, Ernesto Rafael Pérez, Emilio Angelina, Nélida María Peruchena

The idea behind virtual screening is to first test compounds computationally in order to reduce the number of compounds that need to be screened experimentally, thus reducing the time and cost of physical experiments. Molecular docking is the most po

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a38ba7095d4b94035c5699cea0a3b8b5
https://doi.org/10.26434/chemrxiv-2022-btz77

Design, synthesis, biological evaluation and molecular modelling of substituted pyrrolo[2,1-a]isoquinolinone derivatives: discovery of potent inhibitors of AChE and BChE

Autor: Emilio Angelina, Francisco Matías Garibotto, Alvaro Sebastían Siano, Roque Spinelli, Nuria Cabedo, Oscar Parravicini, Ricardo D. Enriz, Laura Vila, Diego Cortes

Publikováno v: New Journal of Chemistry. 45:8321-8334

We report here the design, synthesis and biological evaluation of a new series of substituted pyrrolo[2,1-a]isoquinolin-3-one derivatives, some of which have strong inhibitory activity against both AChE and BChE enzymes. The design of these new inhib

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::01e075d4bd4f8a7dad1399974ae15a10
https://doi.org/10.1039/d1nj00345c

Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism

Autor: Nelida Maria Peruchena, Emilio Angelina, J Leonardo Gómez Chávez, Roxana Noelia Villafañe, M Lucrecia Bogado, Adriano Martín Luchi

Publikováno v: ACS Omega, Vol 4, Iss 22, Pp 19582-19594 (2019)
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
ACS Omega

Trypanosoma cruzi, a flagellate protozoan parasite, is responsible for Chagas disease. The parasite major cysteine protease, cruzain (Cz), plays a vital role at every stage of its life cycle and the active-site region of the enzyme, similar to those

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8d78b76f7da81881b9086d3b48cc415
https://doaj.org/article/322fbd3ab09c4e4ebe6447ea51e17742

Hydroxynaphthalenecarboxamides and substituted piperazinylpropandiols, two new series of BRAF inhibitors. A theoretical and experimental study

Autor: Pavlina Marvanova, Marcela Cristina Vettorazzi, Francisco Matías Garibotto, Josef Jampilek, Michal Oravec, Emilio Angelina, Tomas Gonec, Jiri Kos, Izabela Jendrzejewska, Sergio E. Alvarez, Ludmila Estefanía Campos, Ricardo D. Enriz

Publikováno v: Bioorganic chemistry. 103

The oncogenic mutated kinase BRAFV600E is an attractive molecular target because it is expressed in several human cancers, including melanoma. To present, only three BRAF small inhibitors are approved by the FDA for the treatment of patients with met

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b98005d847b1bb9f2c66bac04d0cb3b9
https://pubmed.ncbi.nlm.nih.gov/32801082

Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis

Autor: Ricardo D. Enriz, M. Natalia C. Zarycz, Emilio Angelina, M. Ayelén Schiel

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

Within the framework of the density functional theory approach, we studied the relationship between the chemical nature of intramolecular hydrogen bonds (HBs) and nuclear magnetic resonance (NMR) parameters, J-couplings and 1H-chemical shifts [δ(1H)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0950c29da4fd90b396882ce1b07a9f99
https://doi.org/10.1063/5.0058422