Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors

Autor: Maria Nuria Peralta-Moreno, Vanessa Anton-Muñoz, David Ortega-Alarcon, Ana Jimenez-Alesanco, Sonia Vega, Olga Abian, Adrian Velazquez-Campoy, Timothy M. Thomson, José Manuel Granadino-Roldán, Claudia Machicado, Jaime Rubio-Martinez

Publikováno v: Pharmaceuticals, Vol 16, Iss 4, p 585 (2023)

Over 750 million cases of COVID-19, caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), have been reported since the onset of the global outbreak. The need for effective treatments has spurred intensive research for therapeuti

Externí odkaz: https://doaj.org/article/1390327187704505aca265db9fd93a30

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors.

Autor: José M Granadino-Roldán, Antonia S J S Mey, Juan J Pérez González, Stefano Bosisio, Jaime Rubio-Martinez, Julien Michel

Publikováno v: PLoS ONE, Vol 14, Iss 3, p e0213217 (2019)

Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a subset of compounds that passed

Externí odkaz: https://doaj.org/article/217fcda8e93e43629c6a1c6fac7e330c

Molecular dynamics simulations of an α-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest β-sheet intermediate states of fibrillation

Autor: Jaime Rubio Martinez, Francesc Mas, Sergio Madurga, Cristian Privat

Publikováno v: Dipòsit Digital de la UB
Universidad de Barcelona

For the discovery of treatments against synucleinopathies, it is necessary to unravel and fully understand the mechanism of fibrillation of proteins involved. Among them, a-synuclein (aS) plays a key role in the development of these diseases through

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9c14c0ec258c77d52dcd9f92431aa8b
https://pubmed.ncbi.nlm.nih.gov/35912724

Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides

Autor: Jaime Rubio-Martinez, Juan J. Perez, José M. Granadino-Roldán, Guillem Vila-Julià

Publikováno v: UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Dipòsit Digital de la UB
Universidad de Barcelona

Apoptosis is a key cell death pathway in mammalian cells. Understanding this process and its regulation has been a subject of study in the last three decades. Members of the Bcl-2 family of proteins are involved in the regulation of apoptosis through

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d099fcc6e3d33a0687b555b1740fc29
https://doi.org/10.1021/acs.jcim.9b01047

On the Use of the Discrete Constant pH Molecular Dynamics to Describe the Conformational Space of Peptides

Autor: Cristian Privat, Francesc Mas, Sergio Madurga, Jaime Rubio-Martinez

Publikováno v: Polymers
Volume 13
Issue 1
Dipòsit Digital de la UB
Universidad de Barcelona
Polymers, Vol 13, Iss 99, p 99 (2021)

Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8e5fd75a227f0cb168b87a0c5de8605