2023
| Valdivia, Aitor; Luque, F. Javier; Llabres, Salome. Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. Journal Of Chemical Information And Modeling, 2023, 64, 189-204. 10.1021/acs.jcim.3c01319 |
| de Candia, Modesto; Titov, Alexander A.; Viayna, Antonio; Kulikova, Larisa N.; Purgatorio, Rosa; Piergiovanni, Brigida; Niso, Mauro; Catto, Marco; Voskressensky, Leonid G.; Luque, F. Javier; Altomare, Cosimo D. In-vitro and in-silico studies of annelated 1,4,7,8-tetrahydroazocine ester derivatives as nanomolar selective inhibitors of human butyrylcholinesterase. Chemico-Biological Interactions, 2023, 386, 110741-. 10.1016/j.cbi.2023.110741 |
| Jiang, Xiangyi; Li, Jing; Viayna, Antonio; Luque, F. Javier; Woodson, Molly; Jing, Lanlan; Gao, Shenghua; Zhao, Fabao; Xie, Minghui; Toth, Karoly; Tavis, John; Tollefson, Ann E.; Liu, Xinyong; Zhan, Peng. Identification of novel 1,2,3-triazole isatin derivatives as potent SARS-CoV-2 3CLpro inhibitors via click-chemistry-based rapid screening. Rsc Medicinal Chemistry, 2023, 14, 2068-2078. 10.1039/d3md00306j |
| Pesce, Alessandra; Barmpidi, Katerina; Dewilde, Sylvia; Estarellas, Carolina; Moens, Luc; Bolognesi, Martino; Luque, F. Javier; Nardini, Marco. Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima. Journal Of Inorganic Biochemistry, 2023, 246, 112289-. 10.1016/j.jinorgbio.2023.112289 |
| Zamora, William J.; Viayna, Antonio; Pinheiro, Silvana; Curutchet, Carles; Bisbal, Laia; Ruiz, Rebeca; Rafols, Clara; Luque, F. Javier. Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models. Physical Chemistry Chemical Physics, 2023, 25, 17952-17965. 10.1039/d3cp01428b |
| Vázquez, Javier; Ginex, Tiziana; Herrero, Alberto; Morriseau, Christophe; Hammock, Bruce D.; Luque, F. Javier. Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits. Journal Of Chemical Information And Modeling, 2023, 63, 3209-3225. 10.1021/acs.jcim.3c00301 |
2022
| Aledavood, Elnaz; Selmi, Beatrice; Estarellas, Carolina; Masetti, Matteo; Luque, F. Javier. From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus. Frontiers In Molecular Biosciences, 2022, 8, 796229-. 10.3389/fmolb.2021.796229 |
| Sanz-Gómez, Marta; Aledavood, Elnaz; Beroiz-Salaverri, Marina; Lagartera, Laura; Vega-Martin, Elena; Gil-Ortega, Marta; Cumella, José; Pérez, Concepción; Luque, F. Javier; Estarellas, Carolina; Fernández-Alfonso, Maria S.; Castro, Ana. Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway. Scientific Reports, 2022, 12, 4225-. 10.1038/s41598-022-07077-8 |
| Basagni, Filippo; Naldi, Marina; Ginex, Tiziana; Luque, F. Javier; Fagiani, Francesca; Lanni, Cristina; Iurlo, Matteo; Marcaccio, Massimo; Minarini; Anna; Bartolini, Manuela; Rosini, Michela. Inhibition of beta-Amyloid Aggregation in Alzheimer's Disease: The Key Role of (Pro)electrophilic Warheads. Acs Medicinal Chemistry Letters, 2022, 13, 1812-1818. 10.1021/acsmedchemlett.2c00410 |
| Alvárez-Berbel, Irene; Espargaró, Alba; Viayna, Antonio; Caballero, Ana Belén; Busquets, Maria Antonia; Gámez, Patrick; Luque, F. Javier; Sabaté, Raimón. Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-beta Aggregation and Acetylcholinesterase-Amyloid Interaction. Pharmaceutics, 2022, 14, 2342-. 10.3390/pharmaceutics14112342 |
| Morgillo, Carmine Marco; Lupia, Antonio; Deplano, Alessandro; Pirone, Luciano; Fiorillo, Bianca; Pedone, Emilia; Luque, F. Javier; Onnis, Valentina; Moraca, Federica; Catalanotti, Bruno. Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition. International Journal Of Molecular Sciences, 2022, 23, 15502-. 10.3390/ijms232415502 |
2021
| Pont, Caterina; Ginex, Tiziana; Griñan-Ferré, Christian; Scheiner, Matthias; Mattellone, Alexia; Martínez, Noemi; Arce, Elsa M.; Soriano-Fernández, Yolanda; Naldi, Marina; De Simone, Angela; Barenys, Marta; Gómez-Catalán, Jesús; Pérez, Belén; Sabaté, Raimon; Andrisano, Vicenza; Loza, Maria Isabel; Brea, José; Bartolini, Manuela; Bolognesi, Maria Laura; Decker, Michael; Pallàs, Mercé; Luque, F. Javier; Muñoz-Torrero, Diego. From virtual screening hits targeting a cryptic pocket in BACE-1 to a nontoxic brain permeable multitarget anti-Alzheimer lead with disease-modifying and cognition-enhancing effects. European Journal Of Medicinal Chemistry, 2021, 225, 113779-. DOI: 10.1016/j.ejmech.2021.113779 |
| Viayna, Antonio; Ghashghaei, Ouldouz; Vílchez, David; Estarellas, Carolina; López, Manuel; Gómez-Catalán, Jesús; Lavilla; Rodolfo; Delgado, Jesús; Luque, F. Javier. Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds. Fuel, 2021, 305, 121518-. DOI: 10.1016/j.fuel.2021.121518 |
| Aledavood, Elnaz; Gheeraert, Aria; Forte, Alesia; Vuillon, Laurent; Rivalta, Ivan; Luque, F. Javier; Estarellas, Carolina. Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739. Frontiers In Molecular Biosciences, 2021, 8, 760026-. DOI: 10.3389/fmolb.2021.760026 |
| Bonatto, Vinicius; Shamim, Anwar; Rocho, Fernanda Dos R.; Leitao, Andrei; Luque, F. Javier; Lameira, Jeronimo; Montanari, Carlos A.. Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. Journal Of Chemical Information And Modeling, 2021, 61, 4733-4744. DOI: 10.1021/acs.jcim.1c00515 |
| Huang, Boshi; Ginex, Tiziana; Luque, F. Javier; Jiang, Xiangyi; Gao, Ping; Zhang, Jian; Kang, Dongwei; Daelemans, Dirk; De Clercq, Erik; Pannecouque, Christophe; Zhan, Peng; Liu, Xinyong . Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV-1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies. Journal Of Medicinal Chemistry, 2021, 64, 13604-13621. DOI: 10.1021/acs.jmedchem.1c00987 |
| Viayna, Antonio; Pinheiro, Silvana; Curutchet, Carles; Luque, F. Javier; Zamora, William J.. Prediction of n-octanol/water partition coefficients and acidity constants (pK(a)) in the SAMPL7 blind challenge with the IEFPCM-MST model. Journal Of Computer-Aided Molecular Design, 2021, 35, 803-811. DOI: 10.1007/s10822-021-00394-6 |
| Jorba, Marta; Pedrola, Marina; Ghashghaei, Ouldouz; Herraez, Rocio; Campos-Vicens, Lluis; Luque, F. Javier; Lavilla, Rodolfo; Viñas, Miguel . New Trimethoprim-Like Molecules: Bacteriological Evaluation and Insights into Their Action. Antibiotics-Basel, 2021, 10, 709-. DOI: 10.3390/antibiotics10060709 |
| Aledavood, Elnaz; Forte, Alesia; Estarellas, Carolina; Luque, F. Javier. Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of beta 1- and beta 2-containing AMPK complexes. Computational And Structural Biotechnology Journal, 2021, 19, 3394-3406. DOI: 10.1016/j.csbj.2021.05.056 |
| Amézqueta, Susana; Beltrán, José Luis; Bolioli, Anna Maria; Campos-Vicens, Lluís; Luque, F. Javier; Ràfols, Clara. Evaluation of the Interactions between Human Serum Albumin (HSA) and Non-Steroidal Anti-Inflammatory (NSAIDs) Drugs by Multiwavelength Molecular Fluorescence, Structural and Computational Analysis. Pharmaceuticals, 2021, 14, 214-235. DOI: 10.3390/ph14030214 |
| Hofmann, Julian; Ginex, Tiziana; Espargaró, Alba; Scheiner, Matthias; Gunesch, Sandra; Aragó, Marc; Stigloher, Christian; Sabaté, Raimon; Luque, F. Javier; Decker, Michael. Azobioisosteres of Curcumin with Pronounced Activity against Amyloid Aggregation, Intracellular Oxidative Stress, and Neuroinflammation. Chemistry: A European Journal, 2021, 27, 1-14. DOI: 10.1002/chem.202005263 |
2020
| Ginex, Tiziana; Luque, F. Javier. Searching for effective antiviral small molecules against influenza A virus: A patent review. Expert Opinion On Therapeutic Patents, 2020, 31, 53-66. DOI: 10.1080/13543776.2020.1831471 |
| Vázquez, Javier; López, Manel; Gibert, Enric; Herrero, Enric; Luque, F. Javier. Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches. Molecules, 2020, 25, -. DOI: 10.3390/molecules25204723 |
| Vázquez, Javier; Deplano, Alessandro; Herrero, Albert; Gibert, Enric; Herrero, Enric; Luque, F. Javier. Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening. Journal Of Chemical Information And Modeling, 2020, 60, 4231-4245. DOI: 10.1021/acs.jcim.9b01191 |
| Abás, Sònia; Rodríguez-Arévalo, Sergio; Bagán, Andrea; Griñán-Ferré, Christian; Vasilopoulou, Foteini; Brocos-Mosquera, Iria; Muguruza, Carolina; Pérez, Belén; Molins, Elies; Luque, F. Javier; Pérez-Lozano, Pilar; de Jonghe, Steven; Daelemans, Dirk; Naesens, Lieve; Brea, Jose; Loza, M. Isabel; Hérnandez-Hernández, Elena; Garcia-Sevilla, Jesús A.; García-Fuster, M. Julia; Radan, Milica; Djikic, Teodora; Nikolic, Katarina; Pallàs, Mercé; Callado, Luis F.; Escolano, Carmen. Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer’s Disease. Journal Of Medicinal Chemistry, 2020, 63, 3610-3633. DOI: 10.1021/acs.jmedchem.0c01324 |
| Pérez-Areales, F. Javier; Garrido, Maria; Aso, Ester; Barotolini, Manuela; De Simone, Angela; Espargaró, Alba; Ginex, Tiziana; Sabaté, Raimon; Pérez, Belén; Andrisano, Vincenza; Puigoriol-Illamola, Dolors; Pallàs, Mercé; Luque, F. Javier; Loza, Maria Isabel; Brea, Jose; Ferrer, Isidro; Ciruela, Francisco; Messeguer, Ángel; Muñoz-Torrero, Diego. Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR-6. Journal Of Medicinal Chemistry, 2020, 63, 9360-9390. DOI: 10.1021/acs.jmedchem.0c00528 |
| Luque, F. Javier; Camarasa, María José. HIV-1 Envelope Spike MPER: From a Vaccine Target to a New Druggable Pocket for Novel and Effective Fusion Inhibitors. Chemmedchem, 2020, 16, 105-107. DOI: 10.1002/cmdc.202000411 |
| de Castro, Sonia; Ginex, Tiziana; Vanderlinden, Evelien; Laporte, Manon; Stevaert, Annelies; Cumella, José; Gago, Federico; Camarasa, María José; Luque, F. Javier; Naesens, Lieve; Velázquez, Sonsoles. N-benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemagglutinin fusion peptide interaction. European Journal Of Medicinal Chemistry, 2020, 194, -. DOI: 10.1016/j.ejmech.2020.112223 |
| Estrin, Dario A.; Luque, F. Javier; Ilangovan, Govindasamy; Zweier, Jay L.. Dioxygen Binding and Sensing Proteins. Antioxidants & Redox Signaling, 2020, 32, 1151-1154. DOI: 10.1089/ars.2020.8034 |
| Espargaró, Alba; Llabrés, Salomé; Saupe, Sven J.; Curutchet, Carles; Luque, F. Javier. On the Binding of Congo Red to Amyloid Fibrils. Angewandte Chemie-International Edition, 2020, 59, 8104-8107. DOI: 10.1002/anie.201916630 |
| Viayna, Antonio; Antermite, Salvatore G.; de Candia, Modesto; Altomare, Cosimo D.; Luque, F. Javier. Interplay between Ionization and Tautomerism in Bioactive beta-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives. Journal Of Physical Chemistry B, 2020, 124, 28-37. DOI: 10.1021/acs.jpcb.9b08904 |
| Giordano, Daniela; Pesce, Alessandra; Vermeylen, Stijn; Abbruzzetti, Stefania; Nardini, Marco; Marchesani, Francesco; Berghmans, Herald; Seira, Constantí; Bruno, Stefano; Luque, F. Javier; di Prisco, Guido; Ascenzi, Paolo; Dewilde, Sylvia; Bolognesi, Martino; Viappiani, Cristiano; Verde, Cinzia. Structural and functional properties of Antarctic fish cytoglobins-1: Cold-reactivity in multi-ligand reactions. Computational And Structural Biotechnology Journal, 2020, 18, 2132-2144. DOI: 10.1016/j.csbj.2020.08.007 |
| Vanden Eynde, Jean Jacques; Mangoni, Arduino A.; Rautio, Jarkko; Leprince, Jérome; Azuma, Yasu-Taka; García-Sosa, Alfonso T.; Hulme, Christopher; Jampilek, Josef; Karaman, Rafik; Li, Wei; Gomes, Paula A.C.; Hadjipavlou-Litina, Dimitra; Capasso, Raffaele; Geronikaki, Athina; Cerchia, Laura; Sabatier, Jean-Marc; Ragno, Rino; Tuccinardi, Tiziano; Trabocchi, Andrea; Winum, Jean-Yves; Luque, F. Javier; Prokai-Takai, Katalin; Spetea, Mariana; Gutschow, Michael; Kosalec, Ivan; Guillou, Catherine; Vasconcelos, M. Helena; Kokotos, George; Rastelli, Giulio; de Sousa, Maria Emilia; Manera, Clementina; Gemma, Sandra; Mangani, Stefano; Siciliano, Carlo; Galdiero, Stefania; Liu, Hong; Scott, Peter J.H.; de los Rios, Cristóbal; Agrofoglio, Luigi A.; Collina, Simona; Guedes, Rita C.; Muñoz-Torrero, Diego. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6. Molecules, 2020, 25, -. DOI: 10.3390/molecules25010119 |
| Aragó, Marc; Moreno-Felici, Juan; Abàs, Sònia; Rodríguez-Arévalo, Sergio; Hyrossova, Petra; Figueras, Agnès; Viñals, Francesc; Pérez, Belén; Loza, Maria I.; Brea, José; Latorre, Pedro; Carrodeguas, José A.; García-Roves; Galdeano, Carles; Ginex, Tiziana; Luque, F. Javier; Escolano, Carmen; Perales, José C.. Pharmacology and preclinical validation of a novel anticancer compound targeting PEPCK-M. Biomedicine & Pharmacotherapy, 2020, 121, -. DOI: 10.1016/j.biopha.2019.109601 |
2019
| Gianquinto, Eleonora; Moscetti, Ilaria; De Bei, Omar; Campanini, Barbara; Marchetti, Marialaura; Luque, F. Javier; Cannistaro, Salvatore; Ronda, Luca; Bizzarri, Anna Rita; Spyrakis, Francesca. Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight. Scientific Reports, 2019, 9, -. DOI: 10.1038/s41598-019-54970-w |
| Zamora, William J.; Pinheiro, Silvana; German, Kilian; Rafols, Clara; Curutchet, Carles; Luque, F. Javier. Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations. Journal Of Computer-Aided Molecular Design, 2019, 34, 443-451. DOI: 10.1007/s10822-019-00262-4 |
| Bringas, Mauro; Lombardi, Leandro E.; Luque, F. Javier; Estrin, Dario A.; Capece, Luciana. Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations. Chemphyschem, 2019, 20, 2451-2460. DOI: 10.1002/cphc.201900589 |
| Mangoni, Arduino A.; Vanden Eynde, Jean Jacques; Jampilek, Josef; Hadjipavlou-Litina, Dimitra; Liu, Hong; Reynisson, Johannes; Sousa, Maria Emilia; Gomes, Paula A.C.; Prokai-Tatrai, Katalin; Tuccinardi, Tiziano; Sabatier, Jean-Marc; Luque, F. Javier; Rautio, Jarkko; Karaman, Rafik; Vasconcelos, M. Helena; Gemma, Sandra; Galdiero, Stefania; Hulme, Christopher; Collina, Simona; Gutschow, Michael; Kokotos, George; Siciliano, Carlo; Capasso, Raffaele; Agrofoglio, Luigi A.; Ragno, Rino; Muñoz-Torrero, Diego. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5. Molecules, 2019, 24, -. DOI: 10.3390/molecules24132415 |
| Aledavood, Elnaz; Moraes, Gleiciane; Lameira, Jeronimo; Castro, Ana; Luque, F. Javier, Estarellas, Carolina. Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity. Journal Of Chemical Information And Modeling, 2019, 59, 2859-2870. DOI: 10.1021/acs.jcim.8b00890 |
| Ginex, Tiziana; Vázquez, Javier; Gibert, Enric; Herrero, Enric; Luque F. Javier. Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies. Future Medicinal Chemistry, 2019, 11, 1177-1193. DOI: 10.4155/fmc-2018-0435 |
| Huang, Boshi; Chen, Wenmin; Zhao, Tong; Li, Zhenyu; Jiang, Xiangyi; Ginex, Tiziana; Vílchez, David; Luque, F. Javier; Kang, Dongwei; Gao, Ping; Zhang, Jian; Tian, Ye; Daelemans, Dirk; De Clercq, Erik; Pannecouque, Christophe; Zhan, Peng; Liu, Xinyong. Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles. Journal Of Medicinal Chemistry, 2019, 62, 2083-2098. DOI: 10.1021/acs.jmedchem.8b01729 |
| Zamora, William J.; Campanera, Josep M.; Luque, F. Javier. Development of a Structure-Based, pH-Dependent Lipophilicity Scale of Amino Acids from Continuum Solvation Calculations. Journal Of Physical Chemistry Letters, 2019, 10, 883-889. DOI: 10.1021/acs.jpclett.9b00028 |
| Kang, Dongwei; Zhang, Heng; Wang, Zhao; Zhao, Tong; Ginez, Tiziana; Luque, F. Javier; Yang, Yang; Wu, Gaochan; Feng, Da; Wei, Fenju; Zhang, Jian; De Clercq, Erik; Pannecouque, Christophe; Chen, Chin Ho; Lee, Kuo-Hsiung; Murugan, N. Arul; Steitz, Thomas A.; Zhan, Peng; Liu, Xinyong. Identification of Dihydrofuro[3,4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties. Journal Of Medicinal Chemistry, 2019, 62, 1484-1501. DOI: 10.1021/acs.jmedchem.8b01656 |
| Julió Plana, Laia; Nadra, Alejandro D.; Estrin, Dario A.; Luque, F. Javier; Capece, Luciana. Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations. Journal Of Chemical Information And Modeling, 2019, 59, 441-452. DOI: 10.1021/acs.jcim.8b00840 |
| Mangoni, Arduino A.; Guillou, Catherine; Vanden Eynde, Jean Jacques; Hulme, Christopher; Jampilek; Li, Wei; Prokai-Tatrai, Katalin; Rautio, Jarkko; Collina, Simona; Tuccinardi, Tiziano; Sousa, Maria Emilia, Sabatier, Jean-Marc; Galdiero, Stefania; Karaman, Rafik; Kokotos, George; Torri, Giangiacomo; Luque, F. Javier; Vasconcelos, M. Helena; Hadjipavlou-Litina, Dimitra; Siciliano, Carlo; Gutschow, Michael; Ragno, Rino; Gomes, Paula A.C.; Agrofoglio, Luigi A.; Muñoz-Torrero, Diego. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-4. Molecules, 2019, 24, -. DOI: 10.3390/molecules24010130 |
2018
| Ghashghaei, Ouldouz; Caputo, Samantha; Sintes, Miquel; Revés, Marc; Kielland, Nicola; Estarellas, Carolina; Luque, F. Javier; Aviñó, Anna; Eritja, Ramón; Serna-Gallego, Ana; Marrugal-Lorenzo, José Antonio; Pachón, Jerónimo; Sánchez-Céspedes, Javier; Treadwell Ryan; De Moliner, Fabio; Vendrell, Marc, Lavilla, Rodolfo. Multiple Multicomponent Reactions: Unexplored Substrates, Selective Processes, and Versatile Chemotypes in Biomedicine. Chemistry-A European Journal, 2018, 24, 14513-14521. DOI: 10.1002/chem.201802877 |
| Corbella, Marina; Toa, Zi S. D.; Scholes, Gregory D.; Luque, F. Javier; Curutchet, Carles. Determination of the protonation preferences of bilin pigments in cryptophyte antenna complexes. Physical Chemistry Chemical Physics, 2018, 20, 21404-21416. DOI: 10.1039/c8cp02541j |
| Vázquez, Javier; Deplano, Alessandro; Herrero, Albert; Ginex, Tiziana; Gibert, Enric; Rabal, Obdulia; Oyarzabal, Julen; Herrero, Enric; Luque, F. Javier. Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen. Journal Of Chemical Information And Modeling, 2018, 58, 1596-1609. DOI: 10.1021/acs.jcim.8b00216 |
| Abbruzzetti, Stefania; Allegri, Alessandro; Bidon-Chanal, Axel; Ogata, Hideaki; Soavi, Giancarlo; Cerullo, Giulio; Bruno, Stefano; Montali, Chiara; Luque, F. Javier; Viappiani, Cristiano. Electrostatic Tuning of the Ligand Binding Mechanism by Glu27 in Nitrophorin 7. Scientific Reports, 2018, 8, -. DOI: 10.1038/s41598-018-29182-3 |
| Camps, Pelayo; Lozano, David; Barbaraci, Carla; Font-Bardia, Mercé; Luque, F. Javier; Estarellas, Carolina. Generation and Reactions of an Octacyclic Hindered Pyramidalized Alkene. Journal Of Organic Chemistry, 2018, 83, 5420-5430. DOI: 10.1021/acs.joc.8b00212 |
| Ginex, Tiziana; Trius, Marta; Luque, F. Javier. Computational Study of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in the Inhibition of beta-Amyloid Fibril Aggregation. Chemistry-A European Journal, 2018, 24, 5813-5824. DOI: 10.1002/chem.201706072 |
| Alencar, Nelson; Sola, Irene; Linares, Maria; Juárez-Jiménez, Jordi; Pont, Caterina; Viayna, Antonio; Vílchez, David; Sampedro, Cristina; Abad, Paloma; Pérez-Benavente, Susana; Lameira, Jerónimo; Bautista, José Manuel; Muñoz-Torrero, Diego; Luque, F. Javier. First homology model of Plasmodium falciparum glucose-6-phosphate dehydrogenase: Discovery of selective substrate analog-based inhibitors as novel antimalarial agents. European Journal Of Medicinal Chemistry, 2018, 146, 108-122. DOI: 10.1016/j.ejmech.2018.01.044 |
| Leiva, Rosana; Barniol-Xicota, Marta; Codony, Sandra; Ginex, Tiziana; Vanderlinden, Evelien; Montes, Marta; Caffrey, Michael; Luque, F. Javier; Naesens, Lieve; Vázquez, Santiago. Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion. Journal Of Medicinal Chemistry, 2018, 61, 98-118. DOI: 10.1021/acs.jmedchem.7b00908 |
2017
| Leiva, Rosana; Griñan-Ferré, Christian; Seira, Constantí; Valverde, Elena; McBride, Andrew; Binnie, Margaret; Pérez, Belen; Luque, F. Javier; Pallàs, Mercé; Bidon-Chanal, Axel; Webster, Scott P.; Vázquez, Santiago. Design, synthesis and in vivo study of novel pyrrolidine-based 11 beta-HSD1 inhibitors for age-related cognitive dysfunction. European Journal Of Medicinal Chemistry, 2017, 139, 412-428. DOI: 10.1016/j.ejmech.2017.08.003 |
| Zamora, William J.; Curutchet, Carles; Campanera, Josep M.; Luque, F. Javier. Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations. Journal Of Physical Chemistry B, 2017, 121, 9868-9880. DOI: 10.1021/acs.jpcb.7b08311 |
| Deplano, Alessandro; Morgillo, Carmine Marco; Demurtas, Monica; Bjorklund, Emmelie; Cipriano, Mariateresa; Svensson, Mona; Hashemian, Sanaz; Smaldone, Giovanni; Pedone, Emilia; Luque, F. Javier; Cabiddu, Maria G.; Novellino, Ettore; Fowler, Christopher J.; Catalanotti, Bruno; Onnis, Valentina. Novel propanamides as fatty acid amide hydrolase inhibitors. European Journal Of Medicinal Chemistry, 2017, 136, 523-542. DOI: 10.1016/j.ejmech.2017.05.033 |
| Pérez, Maria; Ramos, Carlos; Massi, Lucia; Gazzola, Silvia; Taglienti, Chiara; Yayik, Nihan; Molins, Elies; Viayna, Antonio; Javier Luque, F.; Bosch, Joan; Amat, Mercedes. Enantioselective Synthesis of Spiro[indolizidine-1,3 '-oxindoles]. Organic Letters, 2017, 19, 4050-4053. DOI: 10.1021/acs.orglett.71301818 |
| Estarellas, Carolina; Arioli, Federica; Perez, Maria; Are, Celeste; Hevia, David; Molins, Elies; Luque, F. Javier; Bosch, Joan; Amat, Mercedes. Origin of the Base-Dependent Facial Selectivity in Annulation Reactions of Nazarov-Type Reagents with Unsaturated Indolo[2,3-a] quinolizidine Lactams. European Journal Of Organic Chemistry, 2017, , 3969-3979. DOI: 10.1002/ejoc.201700610 |
| Pérez-Areales, F. Javier; Betari, Nibal; Viayna, Antonio; Pont, Caterina; Espargaró, Alba; Bartolini, Manuela; De Simone, Angela; Rinaldi Alvarenga, José Fernando; Perez, Belen; Sabaté, Raimon; Maria Lamuela-Raventós, Rosa; Andrisano, Vincenza; Luque, F. Javier; Muñoz-Torrero, Diego. Design, synthesis and multitarget biological profiling of second-generation anti-Alzheimer rhein-huprine hybrids. Future Medicinal Chemistry, 2017, 9, 965-981. DOI: 10.4155/fmc-2017-0049 |
| Di Pietro, Ornella; Juárez-Jiménez, Jordi; Muñoz-Torrero, Diego; Laughton, Charles A.; Luque, F. Javier. Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors. Plos One, 2017, 12, -. DOI: 10.1371/journal.pone.0177683 |
| Muñoz-Torrero, Diego; Mangoni, Arduino A.; Guillou, Catherine; Collina, Simona; Vanden Eynde, Jean Jacques; Rautio, Jarkko; Keseru, Gyorgy M.; Hulme, Christopher; Chibale, Kelly; Luque, F. Javier; Karaman, Rafik; Gutschow, Michael; Liu, Hong; Ragno, Rino. Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes. Molecules, 2017, 22, -. DOI: 10.3390/molecules22050743 |
| García, Ana M.; Salado, Irene G.; Pérez, Daniel I.; Brea, José; Morales-Garcia, José A.; González-García, Alejandro; Cadavid, Maria Isabel; Isabel Loza, María; Luque, F. Javier; Pérez-Castillo, Ana; Martínez, Ana; Gil, Carmen. Pharmacological tools based on imidazole scaffold proved the utility of PDE10A inhibitors for Parkinson's disease. Future Medicinal Chemistry, 2017, 9, 731-748. DOI: 10.4155/fmc-2017-0005 |
| Pinheiro, Silvana; Soteras, Ignacio; Gelpí, Josep Lluis; Dehez, François; Chipot, Christophe; Luque, F. Javier; Curutchet, Carles. Structural and energetic study of cation-pi-cation interactions in proteins. Physical Chemistry Chemical Physics, 2017, 19, 9849-9861. DOI: 10.1039/c6cp08448f |
| Ruiz-Carmona, Sergio; Schmidtke, Peter; Luque, F. Javier; Baker, Lisa; Matassova, Natalia; Davis, Ben; Roughley, Stephen; Murray, James; Hubbard, Rod; Barril, Xavier. Dynamic undocking and the quasi-bound state as tools for drug discovery. Nature Chemistry, 2017, 9, 201-206. DOI: 10.1038/NCHEM.2660 |
| Espargaró, Alba; Ginex, Tiziana; del Mar Vadell, Maria; Busquets, Maria A.; Estelrich, Joan; Munoz-Torrero, Diego; Luque, F. Javier; Sabaté, Raimon. Combined in Vitro Cell-Based/in Silico Screening of Naturally Occurring Flavonoids and Phenolic Compounds as Potential Anti-Alzheimer Drugs. Journal Of Natural Products, 2017, 80, 278-289. DOI: 10.1021/acs.jnatprod.6b00643 |
| Delcanale, Pietro.; Rodríguez-Amigo, Beatriz; Juárez-Jiménez, Jordi; Luque, F. Javier; Abbruzzetti, Stefania; Agut, Montserrat; Nonell, Santi; Viappiani, Cristiano. Tuning the local solvent composition at a drug carrier surface: the effect of dimethyl sulfoxide/water mixture on the photofunctional properties of hypericin-beta-lactoglobulin complexes. Journal Of Materials Chemistry B, 2017, 5, 1633-1641. DOI: 10.1039/c7tb00081b |
2016
| Llabrés, Salomé; Juárez-Jiménez, Jordi; Masetti, Matteo; Leiva, Rosana; Vázquez, Santiago; Gazzarrini, Sabrina; Moroni, Anna; Cavalli, Andrea; Luque, F. Javier. Mechanism of the Pseudoirreversible Binding of Amantadine to the M2 Proton Channel. Journal Of The American Chemical Society, 2016, 138, 15345-15358. DOI: 10.1021/jacs.6b07096 |
| Di Pietro, Ornella; Alencar, Nelson; Esteban, Gerard; Viayna, Elisabet; Szalaj, Natalia; Vázquez, Javier; Juárez-Jiménez, Jordi; Sola, Irene; Pérez, Belen; Solé, Montse; Unzeta, Mercedes; Muñoz-Torrero, Diego; Luque, F. Javier. Design, synthesis and biological evaluation of N-methyl-N-[(1,2,3-triazol-4-yl)alkyl]propargylamines as novel monoamine oxidase B inhibitors. Bioorganic & Medicinal Chemistry, 2016, 24, 4835-4854. DOI: 10.1016/j.bmc.2016.06.045 |
| Kishore, Kranti G.; Ghashghaei, Ouldouz; Estarellas, Carolina; Mar Mestre, M.; Monturiol, Cristina; Kielland, Nicola; Kelly, John M.; Fortes Francisco, Amanda; Jayawardhana, Shiromani; Muñoz-Torrero, Diego; Pérez, Belen; Javier Luque, F.; Gámez-Montaño, Rocio; Lavilla, Rodolfo. Insertion of Isocyanides into N-Si Bonds: Multicomponent Reactions with Azines Leading to Potent Antiparasitic Compounds. Angewandte Chemie-International Edition, 2016, 55, 8994-8998. DOI: 10.1002/anie.201604109 |
| Ginex, Tiziana; Munoz-Muriedas, Jordi; Herrero, Enric; Gibert, Enric; Cozzini, Pietro; Javier Luque, F.. Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding. Journal Of Molecular Modeling, 2016, 22, -. DOI: 10.1007/s00894-016-2991-3 |
| Lasso, Paola; Cárdenas, Constanza; Guzmán, Fanny; Rosas, Fernando; Thomas, María Carmen; López, Manuel Carlos; González, John Mario; Cuéllar, Adriana; Campanera, Josep M.; Luque, F. Javier; Puerta, Concepción Judith. Effect of secondary anchor amino acid substitutions on the immunogenic properties of an HLA-A*0201-restricted T cell epitope derived from the Trypanosoma cruzi KMP-11 protein. Peptides, 2016, 78, 68-76. DOI: 10.1016/j.peptides.2016.02.002 |
| Ginex, Tiziana; Muñoz-Muriedas, Jordi; Herrero, Enric; Gibert, Enric; Cozzini, Pietro; Luque, F. Javier. Development and Validation of Hydrophobic Molecular Fields Derived from the Quantum Mechanical IEF/PCM-MST Solvation Models in 3D-QSAR. Journal Of Computational Chemistry, 2016, 37, 1147-1162. DOI: 10.1002/jcc.24305 |
| Estarellas, Carolina; Capece, Luciana; Seira, Constantí.; Bidon-Chanal, Axel; Estrin, Dario. A.; Luque, F. Javier. Structural Plasticity in Globins: Role of Protein Dynamics in Defining Ligand Migration Pathways. Insights Into Enzyme Mechanisms And Functions From Experimental And Computational Methods, 2016, 105, 59-80. DOI: 10.1016/bs.apcsb.2016.07.002 |
| Pesce, Alessandra; Bustamante, Juan P.; Bidon-Chanal, Axel; Boechi, Leonardo; Estrin, Dario A.; Luque, F. Javier; Sebilo, Anne; Guertin, Michel; Bolognesi, Martino; Ascenzi, Paolo; Nardini, Marco. The N-terminal pre-A region of Mycobacterium tuberculosis 2/2HbN promotes NO-dioxygenase activity. Febs Journal, 2016, 283, 305-322. DOI: 10.1111/febs.13571 |
2015
| Valverde, Elena; Seira, Constantí; McBride, Andrew; Binnie, Margaret; Luque, F. Javier; Webster, Scott P.; Bidon-Chanal, Axel; Vázquez, Santiago. Searching for novel applications of the benzohomoadamantane scaffold in medicinal chemistry: Synthesis of novel 11 beta-HSD1 inhibitors. Bioorganic & Medicinal Chemistry, 2015, 23, 7607-7617. DOI: 10.1016/j.bmc.2015.11.004 |
| Karlsson, Jessica; Morgillo, Carmine M.; Deplano, Alessandro; Smaldone, Giovanni; Pedone, Emilia; Luque, F. Javier; Svensson, Mona; Novellino, Ettore; Congiu, Cenzo; Onnis, Valentina; Catalanotti, Bruno; Fowler, Christopher J.. Interaction of the N-(3-Methylpyridin-2-yl) amide Derivatives of Flurbiprofen and Ibuprofen with FAAH: Enantiomeric Selectivity and Binding Mode. Plos One, 2015, 10, -. DOI: 10.1371/journal.pone.0142711 |
| Zamora, William J.; Campanera, Josep Maria; Luque, F. Javier.; McGinness, Jody. A new hydrophobicity scale of amino acids based on IEF-MST calculated log P and log D. Protein Science, 2015, 24, 256-258. |
| Leiva, Rosana; Seira, Constantí; McBride, Andrew; Binnie, Margaret; Luque, F. Javier; Bidon-Chanal, Axel; Webster, Scott P.; Vázquez, Santiago. Novel 11 beta-HSD1 inhibitors: C-1 versus C-2 substitution and effect of the introduction of an oxygen atom in the adamantane scaffold. Bioorganic & Medicinal Chemistry Letters, 2015, 25, 4250-4253. DOI: 10.1016/j.bmcl.2015.07.097 |
| Zgarbova, Marie; Rosnik, Andreana M.; Luque, F. Javier.; Curutchet, Carles; Jurecka, Petr. Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields. Journal Of Computational Chemistry, 2015, 36, 1874-1884. DOI: 10.1002/jcc.24012 |
| Camps, Pelayo; Gómez, Tània; Otermin, Ane; Font-Bardia, Mercè; Estarellas, Carolina; Luque, F. Javier. Short Access to Belt Compounds with Spatially Close C=C Bonds and Their Transannular Reactions. Chemistry-A European Journal, 2015, 21, 14036-14046. DOI: 10.1002/chem.201502351 |
| Arioli, Federica; Pérez, Maria; Are, Celeste; Estarellas, Carolina; Luque, F. Javier; Bosch, Joan; Amat, Mercedes. Stereocontrolled Annulations of Indolo[2,3-a]quinolizidine-Derived Lactams with a Silylated Nazarov Reagent: Access to Allo and Epiallo Yohimbine-Type Derivatives. Chemistry-A European Journal, 2015, 21, 13382-13389. DOI: 10.1002/chem.201501912 |
| Sola, Irene; Aso, Ester; Frattini, Daniela; López-González, Irene; Espargaró, Alba; Sabaté, Raimon; Di Pietro, Ornella; Luque, F. Javier; Clos, Maria Victòria; Ferrer, Isidro; Muñoz-Torrero, Diego. Novel Levetiracetam Derivatives That Are Effective against the Alzheimer-like Phenotype in Mice: Synthesis, in Vitro, ex Vivo, and in Vivo Efficacy Studies. Journal Of Medicinal Chemistry, 2015, 58, 6018-6032. DOI: 10.1021/acs.jmedchem.5b00624 |
| Salum, Maria L.; Arroyo Mañez, Pau; Luque, F. Javier.; Erra-Balsells, Rosa. Combined experimental and computational investigation of the absorption spectra of E- and Z-cinnamic acids in solution: The peculiarity of Z-cinnamics. Journal Of Photochemistry And Photobiology B-Biology, 2015, 148, 128-135. DOI: 10.1016/j.jphotobiol.2015.03.032 |
| Rey-Carrizo, Matías; Gazzarrini, Sabrina; Llabrés, Salomé; Frigolé-Vivas, Marta; Juárez-Jiménez, Jordi; Font-Bardia, Mercè; Naesens, Lieve; Moroni, Anna; Luque, F. Javier; Vázquez, Santiago. New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode. European Journal Of Medicinal Chemistry, 2015, 96, 318-329. DOI: 10.1016/j.ejmech.2015.04.030 |
| Abás, Sónia; Estarellas, Carolina; Luque, F. Javier; Escolano, Carmen. Easy access to (2-imidazolin-4-yl)phosphonates by a microwave assisted multicomponent reaction. Tetrahedron, 2015, 71, 2872-2881. DOI: 10.1016/j.tet.2015.03.065 |
| Juárez-Jiménez, Jordi; Barril, Xavier; Orozco, Modesto; Pouplana, Ramon; Luque, F. Javier. Assessing the Suitability of the Multilevel Strategy for the Conformational Analysis of Small Ligands. Journal Of Physical Chemistry B, 2015, 119, 1164-1172. DOI: 10.1021/jp506779y |
| Knipp, Markus; Ogata, Hideaki; Soavi, Giancarlo; Cerullo, Giulio; Allegri, Alessandro; Abbruzzetti, Stefania; Bruno, Stefano; Viappiani, Cristiano; Bidon-Chanal, Axel; Luque, F. Javier. Structure and dynamics of the membrane attaching nitric oxide transporter nitrophorin 7.. F1000Research, 2015, 4, 45-45. DOI: 10.12688/f1000research.6060.1 |
| Boron, Ignacio; Capece, Luciana; Pennacchietti, Francesca; Wetzler, Diana E.; Bruno, Stefano; Abbruzzetti, Stefania; Chisari, Lucía; Luque, F. Javier; Viappiani, Cristiano; Marti, Marcelo A.; Estrin, Dario A.; Nadra, Alejandro D.. Engineered chimeras reveal the structural basis of hexacoordination in globins: A case study of neuroglobin and myoglobin. Biochimica Et Biophysica Acta-General Subjects, 2015, 1850, 169-177. DOI: 10.1016/j.bbagen.2014.10.006 |
| Rodriguez-Amigo, Beatriz; Delcanale, Pietro; Rotger, Gabriel; Juarez-Jimenez, Jordi; Abbruzzetti, Stefania; Summer, Andrea; Agut, Montserrat; Luque, F. Javier; Nonell, Santi; Viappiani, Cristiano. The complex of hypericin with beta-lactoglobulin has antimicrobial activity with potential applications in dairy industry. Journal Of Dairy Science, 2015, 98, 89-94. DOI: 10.3168/jds.2014-8691 |
2014
| Correale, Stefania; de Paola, Ivan; Morgillo, Carmine Marco; Federico, Antonella; Zaccaro, Laura; Pallante, Pierlorenzo; Galeone, Aldo; Fusco, Alfredo; Pedone, Emilia; Luque, F. Javier; Catalanotti, Bruno. Structural Model of the hUbA1-UbcH10 Quaternary Complex: In Silico and Experimental Analysis of the Protein-Protein Interactions between E1, E2 and Ubiquitin. Plos One, 2014, 9, -. DOI: 10.1371/journal.pone.0112082 |
| Pérez-Areales, F. Javier; Di Pietro, Ornella; Espargaró, Alba; Vallverdú-Queralt, Anna; Galdeano, Carles; Ragusa, Ilaria M.; Viayna, Elisabet; Guillou, Catherine; Clos, M. Victòria.; Pérez, Belén; Sabaté, Raimon; Lamuela-Raventós, Rosa M.; Luque, F. Javier; Muñoz-Torrero, Diego. Shogaol-huprine hybrids: Dual antioxidant and anticholinesterase agents with beta-amyloid and tau anti-aggregating properties. Bioorganic & Medicinal Chemistry, 2014, 22, 5298-5307. DOI: 10.1016/j.bmc.2014.07.053 |
| Di Pietro, Ornella; Pérez-Areales, F. Javier; Juárez-Jiménez, Jordi; Espargaró, Alba; Clos, M. Victòria; Pérez, Belén; Lavilla, Rodolfo; Sabaté, Raimon; Luque, F. Javier; Muñoz-Torrero, Diego. Tetrahydrobenzo[h][1,6]naphthyridine-6-chlorotacrine hybrids as a new family of anti-Alzheimer agents targeting beta-amyloid, tau, and cholinesterase pathologies. European Journal Of Medicinal Chemistry, 2014, 84, 107-117. DOI: 10.1016/j.ejmech.2014.07.021 |
| Singh, Sandeep; Thakur, Naveen; Oliveira, Ana; Petruk, Ariel A.; Hade, Mangesh Dattu; Sethi, Deepti; Bidon-Chanal, Axel; Martí, Marcelo A.; Datta, Himani; Parkesh, Raman; Estrin, Dario A.; Luque, F. Javier; Dikshit, Kanak L.. Mechanistic Insight into the Enzymatic Reduction of Truncated Hemoglobin N of Mycobacterium tuberculosis: role fo the CD loop and pre-A motif in electron cycling. Journal Of Biological Chemistry, 2014, 289, 21573-21583. DOI: 10.1074/jbc.M114.578187 |
| Rey-Carrizo, Matías; Barniol-Xicota, Marta; Ma, Chunlong; Frigolé-Vivas, Marta; Torres, Eva; Naesens, Lieve; Llabrés, Salomé; Juárez-Jiménez, Jordi; Luque, F. Javier.; DeGrado, William F.; Lamb, Robert A.; Pinto, Lawrence H.; Vázquez, Santiago. Easily Accessible Polycyclic Amines that Inhibit the Wild-Type and Amantadine-Resistant Mutants of the M2 Channel of Influenza A Virus. Journal Of Medicinal Chemistry, 2014, 57, 5738-5747. DOI: 10.1021/jm5005804 |
| Llabrés, Salomé; Garcia-Rates, Sara; Cristóbal-Lecina, Edgar; Riera, Antoni; Borrell, José Ignacio; Camarasa, Jorge; Pubill, David; Luque, F. Javier; Escubedo, Elena. Molecular basis of the selective binding of MDMA enantiomers to the alpha4beta2 nicotinic receptor subtype: Synthesis, pharmacological evaluation and mechanistic studies. European Journal Of Medicinal Chemistry, 2014, 81, 35-46. DOI: 10.1016/j.ejmech.2014.04.044 |
| Viayna, Elisabet; Sola, Irene; Bartolini, Manuela; De Simone, Angela; Tapia-Rojas, Cheril; Serrano, Felipe G.; Sabaté, Raimon; Juárez-Jiménez, Jordi; Pérez, Belén; Luque, F. Javier; Andrisano, Vincenza; Clos, M. Victòria; Inestrosa, Nibaldo C.; Muñoz-Torrero, Diego. Synthesis and Multitarget Biological Profiling of a Novel Family of Rhein Derivatives As Disease-Modifying Anti-Alzheimer Agents. Journal Of Medicinal Chemistry, 2014, 57, 2549-2567. DOI: 10.1021/jm401824w |
| Di Pietro, Ornella; Viayna, Elisabet; Vicente-García, Esther; Bartolini, Manuela; Ramon, Rosario; Juárez-Jiménez, Jordi; Victoria Clos, M.; Pérez, Belén; Andrisano, Vincenza; Luque, F. Javier; Lavilla, Rodolfo; Muñoz-Torrero, Diego. 1,2,3,4-Tetrahydrobenzo[h][1,6]naphthyridines as a new family of potent peripheral-to-midgorge-site inhibitors of acetylcholinesterase: Synthesis, pharmacological evaluation and mechanistic studies. European Journal Of Medicinal Chemistry, 2014, 73, 141-152. DOI: 10.1016/j.ejmech.2013.12.008 |
| Juárez-Jiménez, Jordi; Mendes, Eduarda; Galdeano, Carles; Martins, Carla; Silva, Daniel B.; Marco-Contelles, José; Carreiras, Maria do Carmo; Luque, F. Javier; Ramsay, Rona R.. Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies. Biochimica Et Biophysica Acta-Proteins And Proteomics, 2014, 1844, 389-397. DOI: 10.1016/j.bbapap.2013.11.003 |
| Campanera, Josep M.; Barril, Xavier; Luque, F. Javier. On the transferability of fractional contributions to the hydration free energy of amino acids. 8Th Congress On Electronic Structure: Principles And Applications (Espa 2012): A Conference Selection From Theoretical Chemistry Accounts, 2014, 5, 119-132. DOI: 10.1007/s00214-013-1343-y |
| Ruiz-Rodriguez, Javier; Miguel, Miriam; Preciado, Sara; Acosta, Gerardo A.; Adan, Jaume; Bidon-Chanal, Axel; Luque, F. Javier.; Mitjans, Francesc; Lavilla, Rodolfo.; Albericio, Fernando. Polythiazole linkers as functional rigid connectors: a new RGD cyclopeptide with enhanced integrin selectivity. Chemical Science, 2014, 5, 3929-3935. DOI: 10.1039/c4sc00572d |
2013
| Pigni, Natalia B.; Ríos-Ruiz, Segundo; Luque, F. Javier; Viladomat, Francesc; Codina, Carles; Bastida, Jaume. Wild daffodils of the section Ganymedes from the Iberian Peninsula as a source of mesembrane alkaloids. Phytochemistry, 2013, 95, 384-393. DOI: 10.1016/j.phytochem.2013.07.010 |
| Brancolini, Giorgia; Migliore, Agostino; Corni, Stefano; Fuentes-Cabrera, Miguel; Luque, F. Javier; Di Felice, Rosa. Dynamical Treatment of Charge Transfer through Duplex Nucleic Acids Containing Modified Adenines. Acs Nano, 2013, 7, 9396-9406. DOI: 10.1021/nn404165y |
| Llabrés, Salomé; Vicente-García, Esther; Preciado, Sara; Guiu, Cristina; Pouplana, Ramon; Lavilla, Rodolfo; Luque, F. Javier. Evolution of a Multicomponent System: Computational and Mechanistic Studies on the Chemo- and Stereoselectivity of a Divergent Process. Chemistry-A European Journal, 2013, 19, 13355-13361. DOI: 10.1002/chem.201302072 |
| Oliveira, Ana; Allegri, Alessandro; Bidon-Chanal, Axel; Knipp, Markus; Roitberg, Adrian E.; Abbruzzetti, Stefania; Viappiani, Cristiano; Luque, F. Javier. Kinetics and computational studies of ligand migration in nitrophorin 7 and its Delta 1-3 mutant. Biochimica Et Biophysica Acta-Proteins And Proteomics, 2013, 1834, 1711-1721. DOI: 10.1016/j.bbapap.2013.04.009 |
| Spyrakis, Francesca; Lucas, Fátima; Bidon-Chanal, Axel; Viappiani, Cristiano; Guallar, Victor; Luque, F. Javier. Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2. Biochimica Et Biophysica Acta-Proteins And Proteomics, 2013, 1834, 1957-1967. DOI: 10.1016/j.bbapap.2013.04.003 |
| Kolar, Michal; Fanfrlik, Jindrich; Lepsik, Martin; Forti, Flavio; Luque, F. Javier; Hobza, Pavel. Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches. Journal Of Physical Chemistry B, 2013, 117, 5950-5962. DOI: 10.1021/jp402117c |
| Zgarbova, Marie; Luque, F. Javier; Sponer, Jiri; Cheatham, Thomas E., III; Otyepka, Michal; Jurecka, Petr. Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters. Journal Of Chemical Theory And Computation, 2013, 9, 2339-2354. DOI: 10.1021/ct400154j |
| Campanera, Josep M.; Barril, Xavier; Luque, F. Javier. On the transferability of fractional contributions to the hydration free energy of amino acids. Theoretical Chemistry Accounts, 2013, 132, -. DOI: 10.1007/s00214-013-1343-y |
| Bidon-Chanal, Axel; Fuertes, Ana; Alonso, Diana; Pérez, Daniel I.; Martinez, Ana; Luque, F. Javier; Medina, Miguel. Evidence for a new binding mode to GSK-3: Allosteric regulation by the marine compound palinurin. European Journal Of Medicinal Chemistry, 2013, 60, 479-489. DOI: 10.1016/j.ejmech.2012.12.014 |
| Gabba, Matteo; Abbruzzetti, Stefania; Spyrakis, Francesca; Forti, Flavio; Bruno, Stefano; Mozzarelli, Andrea; Luque, F. Javier; Viappiani, Cristiano; Cozzini, Pietro; Nardini, Marco; Germani, Francesca; Bolognesi, Martino; Moens, Luc; Dewilde, Sylvia. CO Rebinding Kinetics and Molecular Dynamics Simulations Highlight Dynamic Regulation of Internal Cavities in Human Cytoglobin. Plos One, 2013, 8, -. DOI: 10.1371/journal.pone.0049770 |
| Jurecka, Petr; Zgarbova, Marie; Luque, F. Javier; Sponer, Jiri; Otyepka, Michal. Deriving force field dihedral angle parameters that account for conformation-dependent solvation effects. Journal Of Biomolecular Structure & Dynamics, 2013, 31, 67-68. DOI: 10.1080/07391102.2013.786348 |
| Zgarbova, Marie; Otyepka, Michal; Banas, Pavel; Luque, F. Javier; Cheatham, Thomas E., III; Sponer, Jiri; Jurecka, Petr. Refinement of force field torsion parameters for nucleic acids based on inclusion of conformation-dependent solvation effects. Journal Of Biomolecular Structure & Dynamics, 2013, 31, 70-70. DOI: 10.1080/07391102.2013.786352 |
| Abbruzzetti, Stefania; Spyrakis, Francesca; Bidon-Chanal, Axel; Luque, F. Javier; Viappiani, Cristiano. Ligand migration through hemeprotein cavities: insights from laser flash photolysis and molecular dynamics simulations. Physical Chemistry Chemical Physics, 2013, 15, 10686-10701. DOI: 10.1039/c3cp51149a |
| Arróniz, Carlos; Molina, Juan; Abás, Sónia; Molins, Elies; Campanera, Josep Maria; Luque, F. Javier; Escolano, Carmen. First diastereoselective [3+2] cycloaddition reaction of diethyl isocyanomethylphosphonate and maleimides. Organic & Biomolecular Chemistry, 2013, 11, 1640-1649. DOI: 10.1039/c3ob26766k |
2012
| Oliveira, Ana; Singh, Sandeep; Bidon-Chanal, Axel; Forti, Flavio; Marti, Marcelo A.; Boechi, Leonardo; Estrin, Dario A.; Dikshit, Kanak L.; Luque, F. Javier. Role of PheE15 Gate in Ligand Entry and Nitric Oxide Detoxification Function of Mycobacterium tuberculosis Truncated Hemoglobin N. Plos One, 2012, 7, -. DOI: 10.1371/journal.pone.0049291 |
| Zgarbova, Marie; Luque, F. Javier; Sponer, Jiri; Otyepka, Michal; Jurecka, Petr. A Novel Approach for Deriving Force Field Torsion Angle Parameters Accounting for Conformation-Dependent Solvation Effects. Journal Of Chemical Theory And Computation, 2012, 8, 3232-3242. DOI: 10.1021/ct3001987 |
| Forti, Flavio; Cavasotto, Claudio N.; Orozco, Modesto; Barril, Xavier; Luque, F. Javier. A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules. Journal Of Chemical Theory And Computation, 2012, 8, 1808-1819. DOI: 10.1021/ct300097s |
| Pérez, Alberto; Luque, F. Javier; Orozco, Modesto. Frontiers in Molecular Dynamics Simulations of DNA. Accounts Of Chemical Research, 2012, 45, 196-205. DOI: 10.1021/ar2001217 |
| Galdeano, Caries; Viayna, Elisabet; Sola, Irene; Formosa, Xavier; Camps, Pelayo; Badia, Albert; Clos, M. VIctòria; Relat, Júlia; Ratia, Miriam; Bartolini, Manuela; Mancini, Francesca; Andrisano, Vincenza; Salmona, Mario; Minguillón, Cristina; Gónzalez-Muñoz, Gema C.; Rodríguez-Franco, M. Isabel; Bidon-Chanal, Axel; Luque, F. Javier; Muñoz-Torrero, Diego. Huprine-Tacrine Heterodimers as Anti-Amyloidogenic Compounds of Potential Interest against Alzheimer's and Prion Diseases. Journal Of Medicinal Chemistry, 2012, 55, 661-669. DOI: 10.1021/jm200840c |
| Llabrés, Salomé; Juárez, Jordi; Forti, Flavio; Pouplana, Ramon; Luque, F. Javier. Recognition of Ligands by Macromolecular Targets. Physico-Chemical And Computational Approaches To Drug Discovery, 2012, , 1-22. DOI: 10.1039/9781849735377-00001 |
| Spyrakis, Francesca; Barril, Xavier; Luque, F. Javier. Molecular Dynamics: a Tool to Understand Nuclear Receptors. Computational Approaches To Nuclear Receptors, 2012, , 60-83. DOI: 10.1039/9781849735353-00060 |
| Preciado, Sara; Vicente-García, Esther; Llabrés, Salomé; Luque, F. Javier; Lavilla, Rodolfo. Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich-Ritter Transformation. Angewandte Chemie-International Edition, 2012, 51, 6874-6877. DOI: 10.1002/anie.201202927 |
| Barril, Xavier; Luque, F. Javier. Molecular simulation methods in drug discovery: a prospective outlook. Journal Of Computer-Aided Molecular Design, 2012, 26, 81-86. DOI: 10.1007/s10822-011-9506-1 |