ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery
Nelen, Jochem, Carmena-Bargueño, Miguel, Martínez-Cortés, Carlos, Rodríguez-Martínez, Alejandro, Villalgordo-Soto, José Manuel, Pérez-Sánchez, Horacio
Published in Journal of chemical information and modeling (11.03.2024)
Published in Journal of chemical information and modeling (11.03.2024)
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Journal Article
Analysis of AlphaFold and molecular dynamics structure predictions of mutations in serpins
Garrido-Rodríguez, Pedro, Carmena-Bargueño, Miguel, de la Morena-Barrio, María Eugenia, Bravo-Pérez, Carlos, de la Morena-Barrio, Belén, Cifuentes-Riquelme, Rosa, Lozano, María Luisa, Pérez-Sánchez, Horacio, Corral, Javier
Published in PloS one (05.07.2024)
Published in PloS one (05.07.2024)
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Journal Article
Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition
Boulebd, Houssem, Carmena-Bargueño, Miguel, Pérez-Sánchez, Horacio
Published in Antioxidants (25.08.2023)
Published in Antioxidants (25.08.2023)
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Journal Article
Evaluation of Activity of Sesquiterpene Lactones and Chicory Extracts as Acetylcholinesterase Inhibitors Assayed in Calorimetric and Docking Simulation Studies
Jaśkiewicz, Andrzej, Budryn, Grażyna, Carmena-Bargueño, Miguel, Pérez-Sánchez, Horacio
Published in Nutrients (01.09.2022)
Published in Nutrients (01.09.2022)
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Journal Article
Effect of Inhibiting Butyrylcholinesterase Activity Using Fractionated Coffee Extracts Digested In Vitro in Gastrointestinal Tract: Docking Simulation and Calorimetric and Studies
Grzelczyk, Joanna, Szwajgier, Dominik, Baranowska-Wójcik, Ewa, Pérez-Sánchez, Horacio, Carmena-Bargueño, Miguel, Sosnowska, Bożena, Budryn, Grażyna
Published in Nutrients (18.05.2023)
Published in Nutrients (18.05.2023)
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Journal Article
A Phytoprostane from Gracilaria longissima Increases Platelet Activation, Platelet Adhesion to Leukocytes and Endothelial Cell Migration by Potential Binding to EP3 Prostaglandin Receptor
Montoro-García, Silvia, Martínez-Sánchez, Sara, Carmena-Bargueño, Miguel, Pérez-Sánchez, Horacio, Campillo, María, Oger, Camille, Galano, Jean-Marie, Durand, Thierry, Gil-Izquierdo, Ángel, Gabaldón, José Antonio
Published in International journal of molecular sciences (01.02.2023)
Published in International journal of molecular sciences (01.02.2023)
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Journal Article
Vitamin-C-dependent downregulation of the citrate metabolism pathway potentiates pancreatic ductal adenocarcinoma growth arrest
Cenigaonandia-Campillo, Aiora, Garcia-Bautista, Ana, Rio-Vilariño, Anxo, Cebrian, Arancha, Del Puerto, Laura, Pellicer, José Antonio, Gabaldón, José Antonio, Pérez-Sánchez, Horacio, Carmena-Bargueño, Miguel, Meroño, Carolina, Traba, Javier, Fernandez-Aceñero, María Jesús, Baños-Herraiz, Natalia, Mozas-Vivar, Lorena, Núñez-Delicado, Estrella, Garcia-Foncillas, Jesús, Aguilera, Óscar
Published in Molecular oncology (29.02.2024)
Published in Molecular oncology (29.02.2024)
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Journal Article
Identification of potent inhibitors of kynurenine-3-monooxygenase from natural products: In silico and in vitro approaches
Rebai, Redouane, Carmena-Bargueño, Miguel, Toumi, Mohammed Esseddik, Derardja, Imene, Jasmin, Luc, Pérez-Sánchez, Horacio, Boudah, Abdennacer
Published in Heliyon (15.05.2024)
Published in Heliyon (15.05.2024)
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Journal Article
Evaluation of mode of indoleamine 2,3-dioxygenase 1 inhibition by 4,7-dichloroquinolines
Das, Niku Moni, Prusty, Biswa Mohan, Pradhan, Nirmalya, Gupta, Anjali, Carmena-Bargueño, Miguel, Karn, Rama, Pérez-Sánchez, Horacio, Kumar, Sachin, Manna, Debasis
Published in European journal of medicinal chemistry reports (01.12.2023)
Published in European journal of medicinal chemistry reports (01.12.2023)
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Journal Article
Flavonoids improve the stability and function of P23H rhodopsin slowing down the progression of retinitis pigmentosa in mice
Ortega, Joseph Thomas, Parmar, Tanu, Carmena‐Bargueño, Miguel, Pérez‐Sánchez, Horacio, Jastrzebska, Beata
Published in Journal of neuroscience research (01.04.2022)
Published in Journal of neuroscience research (01.04.2022)
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Journal Article
Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation
Besli, Nail, Bulut, Halil İbrahim, Onaran, İlhan, Carmena-Bargueño, Miguel, Pérez-Sánchez, Horacio
Published in Molecular diversity (08.04.2024)
Published in Molecular diversity (08.04.2024)
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Journal Article
Research into how carvacrol and metformin affect several human proteins in a hyperglycemic condition: A comparative study in silico and in vitro
Besli, Nail, Ercin, Nilufer, Carmena-Bargueño, Miguel, Sarikamis, Bahar, Kalkan Cakmak, Rabia, Yenmis, Guven, Pérez-Sánchez, Horacio, Beker, Merve, Kilic, Ulkan
Published in Archives of biochemistry and biophysics (01.08.2024)
Published in Archives of biochemistry and biophysics (01.08.2024)
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Journal Article
Aroylated phenylenediamine HO53 modulates innate immunity, histone acetylation and metabolism
Barrier, Marjorie Laurence, Myszor, Iwona Teresa, Sahariah, Priyanka, Sigurdsson, Snaevar, Carmena-Bargueño, Miguel, Pérez-Sánchez, Horacio, Gudmundsson, Gudmundur Hrafn
Published in Molecular immunology (01.03.2023)
Published in Molecular immunology (01.03.2023)
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Journal Article
Physiologically relevant curcuminoids inhibit angiogenesis via VEGFR2 in human aortic endothelial cells
Giménez-Bastida, Juan Antonio, Ávila-Gálvez, María Ángeles, Carmena-Bargueño, Miguel, Pérez-Sánchez, Horacio, Espín, Juan Carlos, González-Sarrías, Antonio
Published in Food and chemical toxicology (01.08.2022)
Published in Food and chemical toxicology (01.08.2022)
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Journal Article
Enhancing MD simulations: ASGARD's automated analysis for GROMACS
Rodríguez-Martínez, Alejandro, Nelen, Jochem, Carmena-Bargueño, Miguel, Martínez-Cortés, Carlos, Luque, Irene, Pérez-Sánchez, Horacio
Published in Journal of biomolecular structure & dynamics (16.05.2024)
Published in Journal of biomolecular structure & dynamics (16.05.2024)
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Journal Article
Interaction of an anticancer oxygenated propenylbenzene derivatives with human topoisomerase II α and actin: molecular modeling and isothermal titration calorimetry studies
Grzelczyk, Joanna, Pérez-Sánchez, Horacio, Nelen, Jochem, Carmena-Bargueño, Miguel, Gałązka-Czarnecka, Ilona, Budryn, Grażyna, Hernik, Dawid, Brenna, Elisabetta, Boratyński, Filip
Published in Journal of thermal analysis and calorimetry (02.09.2024)
Published in Journal of thermal analysis and calorimetry (02.09.2024)
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Journal Article
Quo vadis artificial intelligence and personalized medicine?
Banegas-Luna, Antonio J, Carmena-Bargueño, Miguel, Pérez-Sánchez, Horacio
Published in Future drug discovery (01.12.2021)
Published in Future drug discovery (01.12.2021)
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Journal Article