Publications

Open-Source Approach to GPU-Accelerated Substructure Search

Whitehouse, Andrew J.; Sanchez-Martinez, Melchor, Salehi, Seyedeh Maryam; Kurbatova, Natalja; Dean, Euan JCIM , 2024

Trends in Medicinal Chemistry: KNIME Workflows, QSAR Models, LLMs and Chemical Search Strategies

Salehi, Seyedeh Maryam; Sanchez-Martinez, Melchor; Goncharenko, Kristina; Kurbatova, Natalja Chimia , 2023

2-(Fluoromethoxy)-4′-(S-methanesulfonimidoyl)-1,1′-biphenyl (UCM-1306), an Orally Bioavailable Positive Allosteric Modulator of the Human Dopamine D1 Receptor for Parkinson’s Disease.

García-Cárceles, Javier; Vázquez-Villa, Henar; Brea, José; Ladron de Guevara-Miranda, David; Cincilla, Giovanni; Sanchez-Martinez, Melchor; Sánchez-Merino, Anabel; Algar, Sergio; Teresa de los Frailes, María; Roberts, Richard S.; Ballesteros, Juan A.; Rodríguez de Fonseca, Fernando; Benhamú, Bellinda; Loza, María I.; López-Rodríguez, María L. J Med Chem , 2022

Novel Antagonist of the Type 2 Lysophosphatidic Acid Receptor (LPA2), UCM-14216, Ameliorates Spinal Cord Injury in Mice.

Khiar-Fernández, Nora; Zian, Debora; Vázquez-Villa, Henar; Martínez, R. Fernando; Escobar-Peña, Andrea; Foronda-Sainz, Roman; Ray, Manisha; Puigdomenech-Poch, Maria; Cincilla, Giovanni; Sánchez-Martínez, Melchor; Kihara, Yasuyuki; Chun, Jerold; López-Vales, Rubèn; López-Rodríguez, María L.; Ortega-Gutiérrez, Silvia. J Med Chem , 2022

The role of antibody responses against glycans in bioprosthetic heart valve calcification and deterioration.

Senage, Thomas; Paul, Anu; Le Tourneau, Thierry; Fellah-Hebia, Imen; Vadori, Marta; Bashir, Salam; Galiñanes, Manuel; Bottio, Tomaso; Gerosa, Gino; Evangelista, Arturo; Badano, Luigi P.; Nassi, Alberto; Costa, Cristina; Cesare, Galli; Manji, Rizwan A.; Cueff de Monchy, Caroline; Piriou, Nicolas; Capoulade, Romain; Serfaty, Jean-Michel; Guimbretière, Guillaume; Dantan, Etienne; Ruiz-Majoral, Alejandro; Coste du Fou, Guénola; Leviatan Ben-Arye, Shani; Govani, Liana; Yehuda, Sharon; Bachar Abramovitch, Shirley; Amon, Ron; Reuven, Eliran Moshe; Atiya-Nasagi, Yafit; Yu, Hai; Iop, Laura; Casós, Kelly; Kuguel, Sebastián G.; Blasco-Lucas, Arnau; Permanyer, Eduard; Sbraga, Fabrizio; Llatjós, Roger; Moreno-Gonzalez, Gabriel; Sánchez-Martínez, Melchor; Breimer, Michael E.; Holgersson, Jan; Teneberg, Susann; Pascual-Gilabert, Marta; Nonell-Canals, Alfons; Takeuchi, Yasuhiro; Chen, Xi; Mañez, Rafael; Roussel, Jean-Christian; Soulillou, Jean-Paul; Cozzi, Emanuele; Padler-Karavani, Vered. Nat Med , 2022

Computer-Aided Drug Design (CADD) to De-Orphanize Marine Molecules: Finding Potential Therapeutic Agents for Neurodegenerative and Cardiovascular Diseases.

Llorach-Pares, Laura; Nonell-Canals, Alfons; Avila, Conxita; Sanchez-Martinez, Melchor. Mar Drugs , 2022

Mimetics of extra virgin olive oil phenols with anti-cancer stem cell activity.

Cuyàs, Elisabet; Gumuzio, Juan; Lozano-Sánchez, Jesús; Segura-Carretero, Antonio; Verdura, Sara; Bosch-Barrera, Joaquim; Martin-Castillo, Begoña; Nonell-Canals, Alfons; Llebaria, Amadeu; Cabello, Silvia; Serra, Carme; Sanchez-Martinez, Melchor; Martin, Ángel G; Menendez, Javier A. Aging (Albany NY) , 2020

Meridianins and Lignarenone B as Potential GSK3β Inhibitors and Inductors of Structural Neuronal Plasticity.

Llorach-Pares, Laura; Rodriguez-Urgelles, Ened; Nonell-Canals, Alfons; Alberch, Jordi; Avila, Conxita; Sanchez-Martinez, Melchor; Giralt, Albert. Biomolecules , 2020

A Novel Agonist of the Type 1 Lysophosphatidic Acid Receptor (LPA₁), UCM-05194, Shows Efficacy in Neuropathic Pain Amelioration.

González-Gil, Inés; Zian, Debora; Vázquez-Villa, Henar; Hernández-Torres, Gloria; Martínez, R Fernando; Khiar-Fernández, Nora; Rivera, Richard; Kihara, Yasuyuki; Devesa, Isabel; Mathivanan, Sakthikumar; Del Valle, Cristina Rosell; Zambrana-Infantes, Emma; Puigdomenech, María; Cincilla, Giovanni; Sanchez-Martinez, Melchor; Rodríguez de Fonseca, Fernando; Ferrer-Montiel, Antonio V; Chun, Jerold; López-Vales, Rubén; López-Rodríguez, María L; Ortega-Gutiérrez, Silvia. J Med Chem , 2019

Computational de-orphanization of the olive oil biophenol oleacein: Discovery of new metabolic and epigenetic targets.

Cuyàs, Elisabet; Castillo, David; Llorach-Parés, Laura; Lozano-Sánchez, Jesús; Verdura, Sara; Nonell-Canals, Alfons; Brunet, Joan; Bosch-Barrera, Joaquim; Joven, Jorge; Valdés, Rafael; Sanchez-Martinez, Melchor; Segura-Carretero, Antonio; Menendez, Javier A. Food Chem Toxicol , 2019

Extra Virgin Olive Oil Contains a Phenolic Inhibitor of the Histone Demethylase LSD1/KDM1A.

Cuyàs, Elisabet; Gumuzio, Juan; Lozano-Sánchez, Jesús; Carreras, David; Verdura, Sara; Llorach-Parés, Laura; Sanchez-Martinez, Melchor; Selga, Elisabet; Pérez, Guillermo J; Scornik, Fabiana S; Brugada, Ramon; Bosch-Barrera, Joaquim; Segura-Carretero, Antonio; Martin, Ángel G; Encinar, José Antonio; Menendez, Javier A. Nutrients , 2019

The extra virgin olive oil phenolic oleacein is a dual substrate-inhibitor of catechol-O-methyltransferase.

Cuyàs, Elisabet; Verdura, Sara; Lozano-Sánchez, Jesús; Viciano, Ignacio; Llorach-Parés, Laura; Nonell-Canals, Alfons; Bosch-Barrera, Joaquim; Brunet, Joan; Segura-Carretero, Antonio; Sanchez-Martinez, Melchor; Encinar, José Antonio; Menendez, Javier A. Food Chem Toxicol , 2019

An olive oil phenolic is a new chemotype of mutant isocitrate dehydrogenase 1 (IDH1) inhibitors.

Verdura, Sara; Cuyàs, Elisabet; Lozano-Sánchez, Jesús; Bastidas-Velez, Cristian; Llorach-Parés, Laura; Fernández-Arroyo, Salvador; Hernández-Aguilera, Anna; Joven, Jorge; Nonell-Canals, Alfons; Bosch-Barrera, Joaquim; Martin-Castillo, Begoña; Vellon, Luciano; Sanchez-Martinez, Melchor; Segura-Carretero, Antonio; Menendez, Javier A. Carcinogenesis , 2019

Metformin Is a Direct SIRT1-Activating Compound: Computational Modeling and Experimental Validation.

Cuyàs, Elisabet; Verdura, Sara; Llorach-Parés, Laura; Fernández-Arroyo, Salvador; Joven, Jorge; Martin-Castillo, Begoña; Bosch-Barrera, Joaquim; Brunet, Joan; Nonell-Canals, Alfons; Sanchez-Martinez, Melchor; Menendez, Javier A. Front Endocrinol (Lausanne) , 2018

Kororamides, Convolutamines, and Indole Derivatives as Possible Tau and Dual-Specificity Kinase Inhibitors for Alzheimer’s Disease: A Computational Study.

Llorach-Pares, Laura; Nonell-Canals, Alfons; Avila, Conxita; Sanchez-Martinez, Melchor. Mar Drugs , 2018

STAT3 labels a subpopulation of reactive astrocytes required for brain metastasis.

Priego, Neibla; Zhu, Lucía; Monteiro, Cátia; Mulders, Manon; Wasilewski, David; Bindeman, Wendy; Doglio, Laura; Martínez, Liliana; Martínez-Saez, Elena; Ramón Y Cajal, Santiago; Megías, Diego; Hernández-Encinas, Elena; Blanco-Aparicio, Carmen; Martínez, Lola; Zarzuela, Eduardo; Muñoz, Javier; Fustero-Torre, Coral; Piñeiro-Yáñez, Elena; Hernández-Laín, Aurelio; Bertero, Luca; Poli, Valeria; Sanchez-Martinez, Melchor; Menendez, Javier A; Soffietti, Riccardo; Bosch-Barrera, Joaquim; Valiente, Manuel. Nat Med , 2018

Metformin directly targets the H3K27me3 demethylase KDM6A/UTX.

Cuyàs, Elisabet; Verdura, Sara; Llorach-Pares, Laura; Fernández-Arroyo, Salvador; Luciano-Mateo, Fedra; Cabré, Noemí; Stursa, Jan; Werner, Lukas; Martin-Castillo, Begoña; Viollet, Benoit; Neuzil, Jiri; Joven, Jorge; Nonell-Canals, Alfons; Sanchez-Martinez, Melchor; Menendez, Javier A. Aging Cell , 2018

Silibinin is a direct inhibitor of STAT3.

Verdura, Sara; Cuyàs, Elisabet; Llorach-Parés, Laura; Pérez-Sánchez, Almudena; Micol, Vicente; Nonell-Canals, Alfons; Joven, Jorge; Valiente, Manuel; Sánchez-Martínez, Melchor; Bosch-Barrera, Joaquim; Menendez, Javier A. Food Chem Toxicol , 2018

Extra-virgin olive oil contains a metabolo-epigenetic inhibitor of cancer stem cells.

Corominas-Faja, Bruna; Cuyàs, Elisabet; Lozano-Sánchez, Jesús; Cufí, Sílvia; Verdura, Sara; Fernández-Arroyo, Salvador; Borrás-Linares, Isabel; Martin-Castillo, Begoña; Martin, Ángel G; Lupu, Ruth; Nonell-Canals, Alfons; Sanchez-Martinez, Melchor; Micol, Vicente; Joven, Jorge; Segura-Carretero, Antonio; Menendez, Javier A. Carcinogenesis , 2018

Computer-Aided Drug Design Applied to Marine Drug Discovery: Meridianins as Alzheimer’s Disease Therapeutic Agents.

Llorach-Pares, Laura; Nonell-Canals, Alfons; Sanchez-Martinez, Melchor; Avila, Conxita. Mar Drugs , 2017

Machine-Learning QSAR Model for Predicting Activity against Malaria Parasite’s Ion Pump PfATP4 and In Silico Binding Assay Validation.

Angela Lopez-Del Rio , Laura Llorach-Pares , Alexandre Perera-Lluna , Conxita Avila , Alfons Nonell-Canals, Sanchez-Martinez, Melchor. Proceedings , 2017

Amyloid-induced β-cell dysfunction and islet inflammation are ameliorated by 4-phenylbutyrate (PBA) treatment.

de Pablo, Sara; Montane, Joel; Castaño, Carlos; Rodríguez-Comas, Alcarraz-Vizán, Gema; Sanchez-Martinez, Melchor; Nonell-Canals, Alfons; Servitja, Joan-Marc; Novials, Anna. FASEB J. , 2016

Treatment with chemical chaperone 4-phenylbutyrate restores glucose metabolism in mice overexpressing human islet amyloid polypeptide.

Montane, Joel; de Pablo, Sara; Castaño, Carlos; Rodríguez-Comas, Júlia; Cadavez, Lisa; Obach, Mercè; Visa, Montse; Alcarraz-Vizán, Gema; Sanchez-Martinez, Melchor; Nonell-Canals, Alfons; Parrizas, Marcelina; Servitja, Joan-Marc; Novials, Anna. Diabetologia , 2017

Intrinsically Disordered Proteins as Drug Targets.

Nonell-Canals, Alfons; Sanchez-Martinez, Melchor. MOJ Proteomics and Bioinform. , 2017

Enzymatic minimum free energy path calculations using swarms of trajectories.

Sanchez-Martinez, Melchor; Field, Martin; Crehuet, Ramon. J Phys Chem B , 2014

Application of the maximum entropy principle to determine ensembles of intrinsically disordered proteins from residual dipolar couplings.

Sanchez-Martinez, Melchor; Crehuet, Ramon. Phys. Chem. Chem. Phys , 2014

Interplay between Enzyme Function and Protein Dynamics: A Multiscale Approach to the Study of the NAG Kinase Family and Two Class II Aldolases.

Marcos, Enrique; Sanchez-Martinez, Melchor; Crehuet, Ramon. in Computational Approaches to Protein Dynamics , CRC Press, 2014

Conformational compression and barrier height heterogeneity in the N-acetylglutamate kinase.

Sanchez-Martinez, Melchor; Marcos, Enrique; Tauler, Romà; Field, Martin; Crehuet, Ramon. J Phys Chem B , 2013

SS-map: Visualizing cooperative secondary structure elements in protein ensembles.

Iglesias, Jelisa; Sanchez-Martinez, Melchor; Crehuet, Ramon. Intrinsically Disord Proteins , 2013