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2022

Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease

Authors: Sandra Codony, Caterina Pont, Christian Griñán-Ferré, Ania Di Pede-Mattatelli, Carla Calvó-Tusell, Ferran Feixas, Sílvia Osuna, Júlia Jarné-Ferrer, Marina Naldi, Manuela Bartolini, María Isabel Loza, José Brea, Belén Pérez, Clara Bartra, Coral Sanfeliu, Jordi Juárez-Jiménez, Christophe Morisseau, Bruce D. Hammock, Mercè Pallàs, Santiago Vázquez, Diego Muñoz-Torrero

Journal of Medicinal Chemistry, 2022, 65, 6, 4909-4925

DOI: 10.1021/acs.jmedchem.1c02150

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

Synthesis, In Vitro Profiling, and In Vivo Evaluation of Benzohomoadamantane-Based Ureas for Visceral Pain: A New Indication for Soluble Epoxide Hydrolase Inhibitors

Authors: Sandra Codony, José M. Entrena, Carla Calvó-Tusell, Beatrice Jora, Rafael González-Cano, Sílvia Osuna, Rubén Corpas, Christophe Morisseau, Belén Pérez, Marta Barniol-Xicota, Christian Griñán-Ferré, Concepción Pérez, María Isabel Rodríguez-Franco, Antón L. Martínez, M. Isabel Loza, Mercè Pallàs, Steven H. L. Verhelst, Coral Sanfeliu, Ferran Feixas, Bruce D. Hammock, José Brea, Enrique J. Cobos, Santiago Vázquez

Journal of Medicinal Chemistry, 2022, 65, 20, 13660-13680

DOI: 10.1021/acs.jmedchem.2c00515

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

2021

SBMOpenMM: A Builder of Structure-Based Models for OpenMM

Authors: Martin Floor, Kengjie Li, Miquel Estévez-Gay, Luis Agulló, Pau Marc Muñoz-Torres, Jenn K. Hwang, Sílvia Osuna, Jordi Villà-Freixa

Journal of Chemical Information and Modeling, 2021, 61, 7, 3166-3171

DOI: 10.1021/acs.jcim.1c00122

Keywords: Computational chemistry, Enzyme design, Molecular Dynamics simulations

From the Design to the In Vivo Evaluation of Benzohomoadamantane-Derived Soluble Epoxide Hydrolase Inhibitors for the Treatment of Acute Pancreatitis

Authors: Sandra Codony, Carla Calvó-Tusell, Elena Valverde, Sílvia Osuna, Christophe Morisseau, M. Isabel Loza, José Brea, Concepción Pérez, María Isabel Rodríguez-Franco, Javier Pizarro-Delgado, Rubén Corpas, Christian Griñán-Ferré, Mercè Pallàs, Coral Sanfeliu, Manuel Vázquez-Carrera, Bruce D. Hammock, Ferran Feixas, Santiago Vázquez

Journal of Medicinal Chemistry, 2021, 64, 9, 5429-5446

DOI: 10.1021/acs.jmedchem.0c01601

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

2020

2-Oxaadamant-1-yl Ureas as Soluble Epoxide Hydrolase Inhibitors: In Vivo Evaluation in a Murine Model of Acute Pancreatitis

Authors: Sandra Codony, Eugènia Pujol, Javier Pizarro, Ferran Feixas, Elena Valverde, M. Isabel Loza, José M. Brea, Elena Saez, Julen Oyarzabal, Antonio Pineda-Lucena, Belén Pérez, Concepción Pérez, María Isabel Rodríguez-Franco, Rosana Leiva, Sílvia Osuna, Christophe Morisseau, Bruce D. Hammock, Manuel Vázquez-Carrera, Santiago Vázquez

Journal of Medicinal Chemistry, 2020, 63, 17, 9237-9257

DOI: 10.1021/acs.jmedchem.0c00310

Keywords: Computational chemistry, Molecular Dynamics simulations, Non-covalent interactions

2019

Improved Electro- and Photocatalytic Water Reduction by Confined Cobalt Catalysts in Streptavidin

Authors: Arnau Call, Carla Casadevall, Adrian Romero-Rivera, Vlad Martin-Diaconescu, Dayn J. Sommer, Sílvia Osuna, Giovanna Ghirlanda, Julio Lloret-Fillol

ACS Catalysis, 2019, 9, 7, 5837-5846

DOI: 10.1021/acscatal.8b04981

Keywords: Catalysis, Computational chemistry, Enzyme design, Molecular Dynamics simulations, Non-covalent interactions

p38γ is essential for cell cycle progression and liver tumorigenesis

Authors: Antonia Tomás-Loba, Elisa Manieri, Bárbara González-Terán, Alfonso Mora, Luis Leiva-Vega, Ayelén M. Santamans, Rafael Romero-Becerra, Elena Rodríguez, Aránzazu Pintor-Chocano, Ferran Feixas, Juan Antonio López, Beatriz Caballero, Marianna Trakala, Óscar Blanco, Jorge L. Torres, Lourdes Hernández-Cosido, Valle Montalvo-Romeral, Nuria Matesanz, Marta Roche-Molina, Juan Antonio Bernal, Hannah Mischo, Marta León, Ainoa Caballero, Diego Miranda-Saavedra, Jesús Ruiz-Cabello, Yulia A. Nevzorova, Francisco Javier Cubero, Jerónimo Bravo, Jesús Vázquez, Marcos Malumbres, Miguel Marcos, Sílvia Osuna, Guadalupe Sabio

Nature, 2019, 568, 7753, 557-560

DOI: 10.1038/s41586-019-1112-8

Keywords: Molecular Dynamics simulations, Non-covalent interactions