Antitumor activity, X-ray crystal structure, and DNA binding properties of thiocoraline A, a natural bisintercalating thiodepsipeptide - Negri, A.; Marco, E.; García-Hernández, V.; Domingo, A.; Llamas-Saiz, A.L.; Porto-Sandá, S.; Riguera, R.; Laine, W.; David-Cordonnier, M.-H.; Bailly, C.; García-Fernández, L.F.; Vaquero, J.J.; et al. (Journal of Medicinal Chemistry, 2007)

Understanding the key factors that control the inhibition of type II dehydroquinase by (2R)-2-benzyl-3-dehydroquinic acids - Peón, A.; Otero, J.M.; Tizón, L.; Prazeres, V.F.V.; Llamas-Saiz, A.L.; Fox, G.C.; Van Raaij, M.J.; Lamb, H.; Hawkins, A.R.; Gago, F.; Castedo, L.; González-Bello, C. (ChemMedChem, 2010)

Enzymatic Synthesis of Therapeutic Nucleosides using a Highly Versatile Purine Nucleoside 2?-DeoxyribosylTransferase from Trypanosoma brucei - Pérez, E.; Sánchez-Murcia, P.A.; Jordaan, J.; Blanco, M.D.; Mancheño, J.M.; Gago, F.; Fernández-Lucas, J. (ChemCatChem, 2018)

Solution structure determination by two-dimensional 1H NMR of ?-conotoxin MVIID, a calcium channel blocker peptide - Civera, C.; Vázquez, A.; Sevilla, J.M.; Bruix, M.; Gago, F.; García, A.G.; Sevilla, P. (Biochemical and Biophysical Research Communications, 1999)

Comparative Binding Energy (COMBINE) Analysis for Understanding the Binding Determinants of TypeII Dehydroquinase Inhibitors - Peón, A.; Coderch, C.; Gago, F.; González-Bello, C. (ChemMedChem, 2013)

Mechanistic insight into the reaction catalysed by bacterial type II dehydroquinases - Coderch, C.; Lence, E.; Peón, A.; Lamb, H.; Hawkins, A.R.; Gago, F.; González-Bello, C. (Biochemical Journal, 2014)

Molecular recognition of epothilones by microtubules and tubulin dimers revealed by biochemical and NMR approaches - Canales, A.; Nieto, L.; Rodríguez-Salarichs, J.; Sánchez-Murcia, P.A.; Coderch, C.; Cortés-Cabrera, A.; Paterson, I.; Carlomagno, T.; Gago, F.; Andreu, J.M.; Altmann, K.-H.; Jiménez-Barbero, J.; et al. (ACS Chemical Biology, 2014)

A structure-based design of new C2- and C13-substituted taxanes: Tubulin binding affinities and extended quantitative structure-activity relationships using comparative binding energy (COMBINE) analysis - Coderch, C.; Tang, Y.; Klett, J.; Zhang, S.-E.; Ma, Y.-T.; Shaorong, W.; Matesanz, R.; Pera, B.; Canales, A.; Jiménez-Barbero, J.; Morreale, A.; Díaz, J.F.; et al. (Organic and Biomolecular Chemistry, 2013)

Abasic analogues of TSAO-T as the first sugar derivatives that specifically inhibit HIV-1 reverse transcriptase - Velázquez, S.; Chamorro, C.; Pérez-Pérez, M.-J.; Alvarez, R.; Jimeno, M.-L.; Martín-Domenech, A.; Pérez, C.; Gago, F.; De Clercq, E.; Balzarini, J.; San-Félix, A.; Camarasa, M.-J. (Journal of Medicinal Chemistry, 1998)

Three-Dimensional Structure of ?-Conotoxin GVIA Determined by 1H-NMR - Sevilla, P.; Bruix, M.; Santoro, J.; Gago, F.; Garcia, A.G.; Rico, M. (Biochemical and Biophysical Research Communications, 1993)

Molecular interactions and implications of aldose reductase inhibition by pga1 and clinically used prostaglandins - Díez-Dacal, B.; Sánchez-Gómez, F.J.; Sánchez-Murcia, P.A.; Milackova, I.; Zimmerman, T.; Ballekova, J.; García-Martín, E.; Agúndez, J.A.G.; Gharbi, S.; Gago, F.; Stefek, M.; Pérez-Sala, D. (Molecular Pharmacology, 2016)

ET-18-OCH3 (edelfosine): A selective antitumour lipid targeting apoptosis through intracellular activation of Fas/CD95 death receptor - Mollinedo, F.; Gajate, C.; Martín-Santamaría, S.; Gago, F. (Current Medicinal Chemistry, 2004)

Cross-talk between nucleotide excision and homologous recombination DNA repair pathways in the mechanism of action of antitumor trabectedin - Herrero, A.B.; Martín-Castellanos, C.; Marco, E.; Gago, F.; Moreno, S. (Cancer Research, 2006)

Diastereoselective reactions in glycine templates containing an ent-ardeemin fragment - Martín-Santamaría, S.; Corzo-Suárez, R.; Avendaño, C.; Espada, M.; Gago, F.; García-Granda, S.; Rzepa, H.S. (Journal of Organic Chemistry, 2002)

Reaction mechanism of nucleoside 2?-deoxyribosyltransferases: Free-energy landscape supports an oxocarbenium ion as the reaction intermediate - Del Arco, J.; Perona, A.; González, L.; Fernández-Lucas, J.; Gago, F.; Sánchez-Murcia, P.A. (Organic and Biomolecular Chemistry, 2019)

MM-ISMSA: An ultrafast and accurate scoring function for protein-protein docking - Klett, J.; Núñez-Salgado, A.; Dos Santos, H.G.; Cortés-Cabrera, A.; Perona, A.; Gil-Redondo, R.; Abia, D.; Gago, F.; Morreale, A. (Journal of Chemical Theory and Computation, 2012)

CRDOCK: An ultrafast multipurpose protein-ligand docking tool - Cabrera, A.C.; Klett, J.; G. Dos Santos, H.; Perona, A.; Gil-Redondo, R.; Francis, S.M.; Priego, E.M.; Gago, F.; Morreale, A. (Journal of Chemical Information and Modeling, 2012)

VSDMIP 1.5: An automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface - Cabrera, Á.C.; Gil-Redondo, R.; Perona, A.; Gago, F.; Morreale, A. (Journal of Computer-Aided Molecular Design, 2011)

Leishmania infantum expresses a mitochondrial nuclease homologous to EndoG that migrates to the nucleus in response to an apoptotic stimulus - Rico, E.; Alzate, J.F.; Arias, A.A.; Moreno, D.; Clos, J.; Gago, F.; Moreno, I.; Domínguez, M.; Jiménez-Ruiz, A. (Molecular and Biochemical Parasitology, 2009)

Development of a New Family of Conformationally Restricted Peptides as Potent Nucleators of ?-Turns. Design, Synthesis, Structure, and Biological Evaluation of ?-Lactam Peptide Analogue of Melanostatin - Palomo, C.; Aizpurua, J.M.; Benito, A.; Miranda, J.I.; Fratila, R.M.; Matute, C.; Domercq, M.; Gago, F.; Martin-Santamaria, S.; Linden, A. (Journal of the American Chemical Society, 2003)

Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1 - Perona, A.; Ros, M.P.; Mills, A.; Morreale, A.; Gago, F. (Journal of Computer-Aided Molecular Design, 2020)

Structural basis for the binding of didemnins to human elongation factor eEF1A and rationale for the potent antitumor activity of these marine natural products - Marco, E.; Martín-Santamaría, S.; Cuevas, C.; Gago, F. (Journal of Medicinal Chemistry, 2004)

Novel DNA intercalators based on the pyridazino[1',6':1,2]pyrido[4,3- b]indol-5-inium system - Molina, A.; Vaquero, J.J.; Garcia-Navio, J.L.; Alvarez-Builla, J.; De Pascual-Teresa, B.; Gago, F.; Rodrigo, M.M. (Journal of Organic Chemistry, 1999)

Assessment of solvation effects on calculated binding affinity differences: Trypsin inhibition by flavonoids as a model system for congeneric series - Checa, A.; Ortiz, A.R.; De Pascual-Teresa, B.; Gago, F. (Journal of Medicinal Chemistry, 1997)

Structure-affinity relationships for the binding of actinomycin D to DNA - Gallego, J.; Ortiz, A.R.; De Pascual-Teresa, B.; Gago, F. (Journal of Computer-Aided Molecular Design, 1997)

Molecular dynamics simulations of the bis-intercalated complexes of ditercalinium and Flexi-Di with the hexanucleotide d(GCGCGC)2: Theoretical analysis of the interaction and rationale for the sequence binding specificity - De Pascual-Teresa, B.; Gallego, J.; Ortiz, A.R.; Gago, F. (Journal of Medicinal Chemistry, 1996)

Azino-fused benzimidazolium salts as DNA intercalating agents. 2 - Pastor, J.; Siro, J.G.; García-Navío, J.L.; Vaquero, J.J.; Alvarez-Builla, J.; Gago, F.; De Pascual-Teresa, B.; Pastor, M.; Rodrigo, M.M. (Journal of Organic Chemistry, 1997)

Synthesis and DNA binding properties of ?-carbolinium derivatives and benzologues - Molina, A.; Vaquero, J.J.; Garcia-Navio, J.L.; Alvarez-Builla, J.; De Pascual-Teresa, B.; Gago, F.; Rodrigo, M.M.; Ballesteros, M. (Journal of Organic Chemistry, 1996)

Inhibitory effects of marine-derived DNA-binding anti-tumour tetrahydroisoquinolines on the Fanconi anaemia pathway - Martínez, S.; Pérez, L.; Galmarini, C.M.; Aracil, M.; Tercero, J.C.; Gago, F.; Albella, B.; Bueren, J.A. (British Journal of Pharmacology, 2013)

Relevance of the Fanconi anemia pathway in the response of human cells to trabectedin - Casado, J.A.; Río, P.; Marco, E.; García-Hernández, V.; Domingo, A.; Pérez, L.; Tercero, J.C.; Vaquero, J.J.; Albella, B.; Gago, F.; Bueren, J.A. (Molecular Cancer Therapeutics, 2008)

N-Ribosyltransferase From Archaeoglobus veneficus: A Novel Halotolerant and Thermostable Biocatalyst for the Synthesis of Purine Ribonucleoside Analogs - Acosta, J.; Del Arco, J.; Pisabarro, V.; Gago, F.; Fernández-Lucas, J. (Frontiers in Bioengineering and Biotechnology, 2020)

Structure-Guided Tuning of a Selectivity Switch towards Ribonucleosides in Trypanosoma brucei Purine Nucleoside 2?-Deoxyribosyltransferase - Del Arco, J.; Mills, A.; Gago, F.; Fernández-Lucas, J. (ChemBioChem, 2019)

Characterization of an atypical, thermostable, organic solvent- and acid-tolerant 2?-deoxyribosyltransferase from Chroococcidiopsis thermalis - Del Arco, J.; Sánchez-Murcia, P.A.; Mancheño, J.M.; Gago, F.; Fernández-Lucas, J. (Applied Microbiology and Biotechnology, 2018)

2?-Deoxyribosyltransferase from Leishmania mexicana, an efficient biocatalyst for one-pot, one-step synthesis of nucleosides from poorly soluble purine bases - Crespo, N.; Sánchez-Murcia, P.A.; Gago, F.; Cejudo-Sanches, J.; Galmes, M.A.; Fernández-Lucas, J.; Mancheño, J.M. (Applied Microbiology and Biotechnology, 2017)

Tuning melatonin receptor subtype selectivity in oxadiazolone-based analogues: Discovery of QR2 ligands and NRF2 activators with neurogenic properties - Herrera-Arozamena, C.; Estrada-Valencia, M.; Pérez, C.; Lagartera, L.; Morales-García, J.A.; Pérez-Castillo, A.; Franco-Gonzalez, J.F.; Michalska, P.; Duarte, P.; León, R.; López, M.G.; Mills, A.; et al. (European Journal Of Medicinal Chemistry, 2020)

Multivalent Tryptophan- and Tyrosine-Containing [60]Fullerene Hexa-Adducts as Dual HIV and Enterovirus A71 Entry Inhibitors - Ruiz-Santaquiteria, M.; Illescas, B.M.; Abdelnabi, R.; Boonen, A.; Mills, A.; Martí-Marí, O.; Noppen, S.; Neyts, J.; Schols, D.; Gago, F.; San-Félix, A.; Camarasa, M.-J.; et al. (Chemistry - A European Journal, 2021)

Optimization of Taxane Binding to Microtubules: Binding Affinity Dissection and Incremental Construction of a High-Affinity Analog of Paclitaxel - Matesanz, R.; Barasoain, I.; Yang, C.-G.; Wang, L.; Li, X.; de Inés, C.; Coderch, C.; Gago, F.; Barbero, J.J.; Andreu, J.M.; Fang, W.-S.; Díaz, J.F. (Chemistry and Biology, 2008)

Implications of a Consensus Recognition Site for Phosphatidylcholine Separate from the Active Site in Cobra Venom Phospholipases A2 - Ortiz, A.R.; Teresa Pisabarro, M.; Gallego, J.; Gago, F. (Biochemistry, 1992)

Synthesis, and structural, conformational and pharmacological studies of new fentanyl derivatives of the norgranatane system - Fernández, M.J.; Huertas, R.M.; Gálvez, E.; Orjales, A.; Berisa, A.; Labeaga, L.; Gago, F.; Fonseca, I.; Sanz-Aparicio, J.; Cano, F.H.; Albert, A.; Fayos, J. (Journal of the Chemical Society, Perkin Transactions 2, 1992)

New 3-(2?-Benzimidazolyl)imidazo[1,2-a]pyridinium Mesomeric Betaines. Synthesis and Structure - Minguez, J.M.; Gandásegui, T.; Vaquero, J.J.; Alvarez-Builla, J.; García-Navio, J.L.; Gago, F.; Ortiz, A.R.; Gómez-Sal, P.; Torres, R.; Rodrigo, M.-M. (Journal of Organic Chemistry, 1993)

A Molecular Dynamics Study of the Bis-Intercalation Complexes of Echinomycin with d(ACGT)2 and d(TCGA)2: Rationale for Sequence-Specific Hoogsteen Base Pairing - Gallego, J.; Ortiz, A.R.; Gago, F. (Journal of Medicinal Chemistry, 1993)

Molecular Model of the Interaction of Bee Venom Phospholipase A2 with Manoalide - Ortiz, A.R.; Pisabarro, M.T.; Gago, F. (Journal of Medicinal Chemistry, 1993)

DNA Sequence-Specific Reading by Echinomycin: Role of Hydrogen Bonding and Stacking Interactions - Gallego, J.; Luque, F.J.; Orozco, M.; Burgos, C.; Alvarez-Builla, J.; Rodrigo, M.M.; Gago, F. (Journal of Medicinal Chemistry, 1994)

AZINIUM-N-(2'-AZINYL)AMINIDES - SYNTHESIS, STRUCTURE AND REACTIVITY - Carceller, R.; L. García-Navío, J.; L. Izquierdo, M.; Alvarez-Builla, J.; Fajardo, M.; Gómez-Sal, P.; Gago, F. (Tetrahedron, 1994)

Rational Modification of Human Synovial Fluid Phospholipase A2 Inhibitors - Pisabarro, M.T.; Ortiz, A.R.; Palomer, A.; Cabré, F.; García, L.; Wade, R.C.; Gago, F.; Mauleón, D.; Carganico, G. (Journal of Medicinal Chemistry, 1994)

Hydrophobicity of Heterocycles: Determination of the ? Values of Substituents on N?Phenylpyrazoles - Gago, F.; Pastor, M.; Pérez?Butragueño, J.; López, R.; Alvarez?Builla, J.; Elguero, J. (Quantitative Structure?Activity Relationships, 1994)

Binding of echinomycin to d(Gcgc)2and d(ccgg)2: Distinct stacking interactions dictate the sequence-dependent formation of hoogsteen base pairs - Gallego, J.; Luque, F.J.; Orozco, M.; Gago, F. (Journal of Biomolecular Structure and Dynamics, 1994)

Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis - Ortiz, A.R.; Pisabarro, M.T.; Gago, F.; Wade, R.C. (Journal of Medicinal Chemistry, 1995)

Simulation of alternative binding modes in a structure-based QSAR study of HIV-1 protease inhibitors - Pastor, M.; Pérez, C.; Gago, F. (Journal of Molecular Graphics and Modelling, 1997)

Ab initio study of stacking interactions in A- and B-DNA - Alhambra, C.; Luque, F.J.; Gago, F.; Orozco, M. (Journal of Physical Chemistry B, 1997)

Reliability of comparative molecular field analysis models: Effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors - Ortiz, A.R.; Pastor, M.; Palomer, A.; Cruciani, G.; Gago, F.; Wade, R.C. (Journal of Medicinal Chemistry, 1997)

Comparative Binding Energy Analysis - Wade, R.C.; Ortiz, A.R.; Gago, F. (Perspectives in Drug Discovery and Design, 1998)

Novel 3'-spiro nucleoside analogues of TSAO-T. Part II. A comparative study based on NMR conformational analysis in solution and theoretical calculations - Alvarez, R.; Jimeno, M.-L.; Gago, F.; Balzarini, J.; Pérez-Pérez, M.-J.; Camarasa, M.-J. (Antiviral Chemistry and Chemotherapy, 1998)

Comparative binding energy analysis of HIV-1 protease inhibitors: Incorporation of solvent effects and validation as a powerful tool in receptor-based drug design - Pérez, C.; Pastor, M.; Ortiz, A.R.; Gago, F. (Journal of Medicinal Chemistry, 1998)

Regiospecific synthesis and anti-human immunodeficiency virus activity of novel 5-substituted N-alkylcarbamoyl and N,N-dialkyl carbamoyl 1,2,3-triazole-TSAO analogues - Velázquez, S.; Alvarez, R.; Pérez, C.; Gago, F.; De Clercq, E.; Balzarini, J.; Camarasa, M.-J. (Antiviral Chemistry and Chemotherapy, 1998)

Stacking interactions and intercalative DNA binding - Gago, F. (Methods: A Companion to Methods in Enzymology, 1998)

Regulation of cyclooxygenase activity by metamizol - Campos, C.; De Gregorio, R.; García-Nieto, R.; Gago, F.; Ortiz, P.; Alemany, S. (European Journal of Pharmacology, 1999)

Recognition elements that determine affinity and sequence-specific binding to DNA of 2QN, a biosynthetic bis-quinoline analogue of echinomycin - Bailly, C.; Echepare, S.; Gago, F.; Waring, M.J. (Anti-Cancer Drug Design, 1999)

Molecular model of the interaction between nimesulide and human cyclooxygenase-2 - García-Nieto, R.; Pérez, C.; Checa, A.; Gago, F. (Rheumatology, 1999)

Unexpected results in the reaction of 5'-tosyl TSAO-m3T with amines - Chamorro, C.; Velázquez, S.; Jimeno, M.L.; Pérez-Pérez, M.J.; Lobatón, E.; Tuñón, V.; Esteban-Gamboa, A.; Gago, F.; De Clercq, E.; Balzarini, J.; Camarasa, M.J.; San-Félix, A. (Nucleosides and Nucleotides, 1999)

Targeting HIV-1 protease: From peptidomimetics to non-peptide inhibitors - Gago, F. (IDrugs, 1999)

Increased DNA binding specificity for antitumor ecteinascidin 743 through protein-DNA interactions? [4] - García-Nieto, R.; Manzanares, I.; Cuevas, C.; Gago, F. (Journal of Medicinal Chemistry, 2000)

Bending of DNA upon binding of ecteinascidin 743 and phthalascidin 650 studied by unrestrained molecular dynamics simulations - García-Nieto, R.; Manzanares, I.; Cuevas, C.; Gago, F. (Journal of the American Chemical Society, 2000)

3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands - Lozano, J.J.; Pastor, M.; Cruciani, G.; Gaedt, K.; Centeno, N.B.; Gago, F.; Sanz, F. (Journal of Computer-Aided Molecular Design, 2000)

Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2) - García-Nieto, R.; Pérez, C.; Gago, F. (Journal of Computer-Aided Molecular Design, 2000)

HIV-1 specific reverse transcriptase inhibitors: Why are TSAO-nucleosides so unique? - Camarasa, M.J.; San-Félix, A.; Pérez-Pérez, M.J.; Velázquez, S.; Alvarez, R.; Chamorro, C.; Jimeno, M.L.; Pérez, C.; Gago, F.; De Clercq, E.; Balzarini, J. (Journal of Carbohydrate Chemistry, 2000)

Molecular dynamics simulations of the conformational changes of the glutamate receptor ligand-binding core in the presence of glutamate and kainate - Mendieta, J.; Ramrez, G.; Gago, F. (Proteins: Structure, Function and Genetics, 2001)

Comparative binding energy analysis of the substrate specificity of haloalkane dehalogenase from Xanthobacter autotrophicus GJ10 - Kmuní?ek, J.; Luengo, S.; Gago, F.; Ortiz, A.R.; Wade, R.C.; Damborský, J. (Biochemistry, 2001)

Exploring the role of the 5?-position of TSAO-T. Synthesis and anti-HIV evaluation of novel TSAO-T derivatives - Chamorro, C.; Pérez-Pérez, M.-J.; Rodríguez-Barrios, F.; Gago, F.; De Clercq, E.; Balzarini, J.; San-Félix, A.; Camarasa, M.-J. (Antiviral Research, 2001)

Identification of a putative binding site for [2?,5?-Bis-O-(tert-butyldimethylsilyl) -?-D-ribofuranosyl]-3?-spiro-5?- (4?-amino-1?,2?-oxathiole-2?,2?-dioxide)thymine (TSAO) derivatives at the p51-p66 interface of HIV-1 reverse transcriptase - Rodríguez-Barrios, F.; Pérez, C.; Lobatón, E.; Velázquez, S.; Chamorro, C.; San-Félix, A.; Pérez-Pérez, M.-J.; Camarasa, M.-J.; Pelemans, H.; Balzarini, J.; Gago, F. (Journal of Medicinal Chemistry, 2001)

Comparative binding energy (COMBINE) analysis of human neutrophil elastase inhibition by pyridone-containing trifluoromethylketones - Cuevas, C.; Pastor, M.; Pérez, C.; Gago, F. (Combinatorial Chemistry and High Throughput Screening, 2001)

Current perspective of information technologies in drug discovery - Sanz, F.; Gago, F. (Journal of Computer-Aided Molecular Design, 2002)

Synthesis of 3?-substituted TSAO derivatives with anti-HIV-1 and anti-HIV-2 activity through an efficient palladium-catalyzed cross-coupling approach - Lobatón, E.; Rodríguez-Barrios, F.; Gago, F.; Pérez-Pérez, M.-J.; De Clercq, E.; Balzarini, J.; Camarasa, M.-J.; Velázquez, S. (Journal of Medicinal Chemistry, 2002)

A 3·(ET743)-DNA complex that both resembles an RNA-DNA hybrid and mimicks zinc finger-induced DNA structural distortions - Marco, E.; García-Nieto, R.; Mendieta, J.; Manzanares, I.; Cuevas, C.; Gago, F. (Journal of Medicinal Chemistry, 2002)

Synthesis, Activity, and Molecular Modeling Studies of Novel Human Aldose Reductase Inhibitors Based on a Marine Natural Product - De La Fuente, J.A.; Manzanaro, S.; Martín, M.J.; De Quesada, T.G.; Reymundo, I.; Luengo, S.M.; Gago, F. (Journal of Medicinal Chemistry, 2003)

Towards new thymidine phosphorylase/PD-ECGF inhibitors based on the transition state of the enzyme reaction - Priego, E.M.; Mendieta, J.; Gago, F.; Balzarini, J.; De Clercq, E.; Camarasa, M.J.; Pérez-Pérez, M.J. (Nucleosides, Nucleotides and Nucleic Acids, 2003)

Synthesis and structural characterization of pyrimidine bi- and tricyclic nucleosides with sugar puckers conformationally locked into the eastern region of the pseudorotational cyclet - Chamorro, C.; Luengo, S.M.; Bonache, M.-C.; Velázquez, S.; Pérez-Pérez, M.-J.; Camarasa, M.-J.; Gago, F.; Jimeno, M.-L.; San-Félix, A. (Journal of Organic Chemistry, 2003)

Guanidinium receptors as enantioselective amino acid membrane carriers - Breccia, P.; Van Gool, M.; Pérez-Fernandez, R.; Martín-Santamaría, S.; Gago, F.; Prados, P.; De Mendoza, J. (Journal of the American Chemical Society, 2003)

Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations - Kmuní?ek, J.; Bohá?, M.; Luengo, S.; Gago, F.; Wade, R.C.; Damborský, J. (Journal of Computer-Aided Molecular Design, 2003)

Assessment by molecular dynamics simulations of the structural determinants of DNA-binding specificity for transcription factor Sp1 - Marco, E.; García-Nieto, R.; Gago, F. (Journal of Molecular Biology, 2003)

Solution structure and stability of tryptophan-containing nucleopeptide duplexes - Gómez-Pinto, I.; Marchán, V.; Gago, F.; Grandas, A.; González, C. (ChemBioChem, 2003)

Solution structure and stability of a disulfide cross-linked nucleopeptide duplex - Gómez-Pinto, I.; Marchán, V.; Gago, F.; Grandas, A.; González, C. (Chemical Communications, 2003)

Improving the selectivity of acyclic nucleoside analogues as inhibitors of human mitochondrial thymidine kinase: Replacement of a triphenylmethoxy moiety with substituted amines and carboxamides - Hernández, A.-I.; Balzarini, J.; Rodríguez-Barrios, F.; San-Félix, A.; Karlsson, A.; Gago, F.; Camarasa, M.-J.; Pérez-Pérez, M.J. (Bioorganic and Medicinal Chemistry Letters, 2003)

Understanding the basis of resistance in the irksome Lys103Asn HIV-1 reverse transcriptase mutant through targeted molecular dynamics simulations - Rodríguez-Barrios, F.; Gago, F. (Journal of the American Chemical Society, 2004)

In silico activation of Src tyrosine kinase reveals the molecular basis for intramolecular autophosphorylation - Mendieta, J.; Gago, F. (Journal of Molecular Graphics and Modelling, 2004)

Modelling and simulation: A computational perspective in anticancer drug discovery - Gago, F. (Current Medicinal Chemistry - Anti-Cancer Agents, 2004)

Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis - Martín-Santamaría, S.; Muñoz-Muriedas, J.; Luque, F.J.; Gago, F. (Journal of Medicinal Chemistry, 2004)

Identification of the minimal conserved structure of HIV-1 protease in the presence and absence of drug pressure - Ceccherini-Silberstein, F.; Erba, F.; Gago, F.; Bertoli, A.; Forbici, F.; Bellocchi, M.C.; Gori, C.; D'Arrigo, R.; Marcon, L.; Balotta, C.; Antinori, A.; D'Arminio Monforte, A.; et al. (AIDS, 2004)

TSAO compounds: The comprehensive story of a unique family of HIV-1 specific inhibitors of reverse transcriptase - Camarasa, M.-J.; San-Félix, A.; Velázquez, S.; Pérez-Pérez, M.-J.; Gago, F.; Balzarini, J. (Current Topics in Medicinal Chemistry, 2004)

HIV protease inhibition: Limited recent progress and advances in understanding current pitfalls - Rodríguez-Barrios, F.; Gago, F. (Current Topics in Medicinal Chemistry, 2004)

Chemometrical Identification of Mutations in HIV-1 Reverse Transcriptase Conferring Resistance or Enhanced Sensitivity to Arylsulfonylbenzonitriles - Rodríguez-Barrios, F.; Gago, F. (Journal of the American Chemical Society, 2004)

Benzo[f]azino[2,1-a]phthalazinium Cations: Novel DNA Intercalating Chromophores with Antiproliferative Activity - Martínez, V.; Burgos, C.; Alvarez-Builla, J.; Fernández, G.; Domingo, A.; García-Nieto, R.; Gago, F.; Manzanares, I.; Cuevas, C.; Vaquero, J.J. (Journal of Medicinal Chemistry, 2004)

Role of Histidine-85 in the Catalytic Mechanism of Thymidine Phosphorylase As Assessed by Targeted Molecular Dynamics Simulations and Quantum Mechanical Calculations - Mendieta, J.; Martín-Santamaría, S.; Priego, E.-M.; Balzarini, J.; Camarasa, M.-J.; Pérez-Pérez, M.-J.; Gago, F. (Biochemistry, 2004)

Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: Insight from thermodynamic integration free energy simulations - Marco, E.; Negri, A.; Luque, F.J.; Gago, F. (Nucleic Acids Research, 2005)

Mitochondrial thymidine kinase inhibitors - Pérez-Pérez, M.-J.; Hernández, A.-I.; Priego, E.-M.; Rodríguez-Barrios, F.; Gago, F.; Camarasa, M.-J.; Balzarini, J. (Current Topics in Medicinal Chemistry, 2005)

DNA structural similarity in the 2:1 complexes of the antitumor drugs trabectedin (Yondelis) and chromomycin A3 with an oligonucleotide sequence containing two adjacent TGG binding sites on opposing strands - Marco, E.; Gago, F. (Molecular Pharmacology, 2005)

Binding of 5?-GMP to the GluR2 AMPA receptor: Insight from targeted molecular dynamics simulations - Mendieta, J.; Gago, F.; Ramírez, G. (Biochemistry, 2005)

Improving the antiviral efficacy and selectivity of HIV-1 reverse transcriptase inhibitor TSAO-T by the introduction of functional groups at the N-3 position - Bonache, M.-C.; Chamorro, C.; Velázquez, S.; De Clercq, E.; Balzarini, J.; Barrios, F.R.; Gago, F.; Camarasa, M.-J.; San-Félix, A. (Journal of Medicinal Chemistry, 2005)

The role of Thr139 in the human immunodeficiency virus type 1 reverse transcriptase sensitivity to (+)-Calanolide A - Auwerx, J.; Rodríguez-Barrios, F.; Ceccherini-Silberstein, F.; San-Félix, A.; Velázquez, S.; De Clercq, E.; Camarasa, M.-J.; Perno, C.-F.; Gago, F.; Balzarini, J. (Molecular Pharmacology, 2005)

High sequence conservation of human immunodeficiency virus type 1 reverse transcriptase under drug pressure despite the continuous appearance of mutations - Ceccherini-Silberstein, F.; Gago, F.; Santoro, M.; Gori, C.; Svicher, V.; Rodríguez-Barrios, F.; D'Arrigo, R.; Ciccozzi, M.; Bertoli, A.; D'Arminio Monforte, A.; Baizarini, J.; Antinori, A.; et al. (Journal of Virology, 2005)

The amino acid Asn136 in HIV-1 reverse transcriptase (RT) maintains efficient association of both RT subunits and enables the rational design of novel RT inhibitors - Balzarini, J.; Auwerx, J.; Rodríguez-Barrios, F.; Chedad, A.; Farkas, V.; Ceccherini-Silberstein, F.; García-Aparicio, C.; Velázquez, S.; De Clercq, E.; Perno, C.-F.; Camarasa, M.-J.; Gago, F. (Molecular Pharmacology, 2005)

Molecular determinants of topoisomerase I poisoning by lamellarins: Comparison with camptothecin and structure-activity relationships - Marco, E.; Laine, W.; Tardy, C.; Lansiaux, A.; Iwao, M.; Ishibashi, F.; Bailly, C.; Gago, F. (Journal of Medicinal Chemistry, 2005)

The molecular basis of resilience to the effect of the Lys103Asn mutation in non-nucleoside HIV-1 reverse transcriptase inhibitors studied by targeted molecular dynamics simulations - Rodríguez-Barrios, F.; Balzarini, J.; Gago, F. (Journal of the American Chemical Society, 2005)

The N137 and P140 amino acids in the p51 and the P95 amino acid in the p66 subunit of human immunodeficiency virus type 1 (HIV-1) reverse transcriptase are instrumental to maintain catalytic activity and to design new classes of anti-HIV-1 drugs - Auwerx, J.; Van Nieuwenhove, J.; Rodríguez-Barrios, F.; De Castro, S.; Velázquez, S.; Ceccherini-Silberstein, F.; De Clercq, E.; Camarasa, M.-J.; Perno, C.-F.; Gago, F.; Balzarini, J. (FEBS Letters, 2005)

Quantitative analysis of substrate specificity of haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26 - Kmunícek, J.; Hynková, K.; Jedlicka, T.; Nagata, Y.; Negri, A.; Gago, F.; Wade, R.C.; Damborský, J. (Biochemistry, 2005)

Phosphorylation modulates the alpha-helical structure and polymerization of a peptide from the third tau microtubule-binding repeat - Mendieta, J.; Fuertes, M.A.; Kunjishapatham, R.; Santa-María, I.; Moreno, F.J.; Alonso, C.; Gago, F.; Muñoz, V.; Avila, J.; Hernández, F. (Biochimica Et Biophysica Acta-General Subjects, 2005)

Pharmacological properties of nimesulide - Rainsford, K.D.; Bevilacqua, M.; Dallegri, F.; Gago, F.; Ottonello, L.; Sandrini, G.; Tassorelli, C.; Tavares, I.G. (Nimesulide - Actions and Uses, 2005)

N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors - Hernández, A.-I.; Familiar, O.; Negri, A.; Rodríguez-Barrios, F.; Gago, F.; Karlsson, A.; Camarasa, M.-J.; Balzarini, J.; Pérez-Pérez, M.-J. (Journal of Medicinal Chemistry, 2006)

Further insight into the DNA recognition mechanism of trabectedin from the differential affinity of its demethylated analogue ecteinascidin ET729 for the triplet DNA binding site CGA - Marco, E.; David-Cordonnier, M.-H.; Bailly, C.; Cuevas, C.; Gago, F. (Journal of Medicinal Chemistry, 2006)

Mutational pathways, resistance profile, and side effects of cyanovirin relative to human immunodeficiency virus type 1 strains with N-glycan deletions in their gp120 envelopes - Balzarini, J.; Van Laethem, K.; Peumans, W.J.; Van Damme, E.J.M.; Bolmstedt, A.; Gago, F.; Schols, D. (Journal of Virology, 2006)

Dimerization inhibitors of HIV-1 reverse transcriptase, protease and integrase: A single mode of inhibition for the three HIV enzymes? - Camarasa, M.-J.; Velázquez, S.; San-Félix, A.; Pérez-Pérez, M.-J.; Gago, F. (Antiviral Research, 2006)

Discovery of TSAO derivatives with an unusual HIV-1 activity/resistance profile - de Castro, S.; García-Aparicio, C.; Van Laethem, K.; Gago, F.; Lobatón, E.; De Clercq, E.; Balzarini, J.; Camarasa, M.-J.; Velázquez, S. (Antiviral Research, 2006)

Involvement of novel human immunodeficiency virus type 1 reverse transcriptase mutations in the regulation of resistance to nucleoside inhibitors - Svicher, V.; Sing, T.; Santoro, M.M.; Forbici, F.; Rodríguez-Barrios, F.; Bertoli, A.; Beerenwinkel, N.; Bellocchi, M.C.; Gago, F.; Monforte, A.D.; Antinori, A.; Lengauer, T.; et al. (Journal of Virology, 2006)

Overcoming the inadequacies or limitations of experimental structures as drug targets by using computational modeling tools and molecular dynamics simulations - Marco, E.; Gago, F. (ChemMedChem, 2007)

Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics - Negri, A.; Marco, E.; Damborsky, J.; Gago, F. (Journal of Molecular Graphics and Modelling, 2007)

7,5?-O-dibenzylinosines: Synthesis and studies on their conformational properties - Casanova, E.; Aguado, L.; Jimeno, M.-L.; Gago, F.; Camarasa, M.-J.; Pérez-Pérez, M.-J. (Nucleosides, Nucleotides and Nucleic Acids, 2007)

Suppression of the acuH13 and acuH31 nonsense mutations in the carnitine/acylcarnitine translocase (acuH) gene of Aspergillus nidulans by the G265S substitution in the domain 2 of the release factor eRF1 - Martínez, O.; Marco, E.; Gago, F.; Laborda, F.; Ramón De Lucas, J. (Fungal Genetics and Biology, 2007)

Structure, physiological role, and specific inhibitors of human thymidine kinase 2 (TK2): Present and future - Pérez-Pérez, M.-J.; Priego, E.-M.; Hernández, A.-I.; Familiar, O.; Camarasa, M.-J.; Negri, A.; Gago, F.; Balzarini, J. (Medicinal Research Reviews, 2008)

Exploring acyclic nucleoside analogues as inhibitors of Mycobacterium tuberculosis thymidylate kinase - Familiar, O.; Munier-Lehmann, H.; Negri, A.; Gago, F.; Douguet, D.; Rigouts, L.; Hernández, A.-I.; Camarasa, M.-J.; Pérez-Pérez, M.-J. (ChemMedChem, 2008)

The protein kinase inhibitor balanol: Structure-activity relationship and structure-based computational studies - Pande, V.; Ramos, M.J.; Gago, F. (Anti-Cancer Agents in Medicinal Chemistry, 2008)

The dual role of thymidine phosphorylase in cancer development and chemotherapy - Bronckaers, A.; Gago, F.; Balzarini, J.; Liekens, S. (Medicinal Research Reviews, 2009)

Identification of aspartic acid-203 in human thymidine phosphorylase as an important residue for both catalysis and non-competitive inhibition by the small molecule "crystallization chaperone" 5?-O-tritylinosine (KIN59) - Bronckaers, A.; Aguado, L.; Negri, A.; Camarasa, M.-J.; Balzarini, J.; Pérez-Pérez, M.-J.; Gago, F.; Liekens, S. (Biochemical Pharmacology, 2009)

Molecular pharmacology and antitumor activity of Zalypsis® in several human cancer cell lines - Leal, J.F.M.; García-Hernández, V.; Moneo, V.; Domingo, A.; Bueren-Calabuig, J.A.; Negri, A.; Gago, F.; Guillén-Navarro, M.J.; Avilés, P.; Cuevas, C.; García-Fernández, L.F.; Galmarini, C.M. (Biochemical Pharmacology, 2009)

Human mitochondrial thymidine kinase is selectively inhibited by 3?-thiourea derivatives of ?-thymidine: Identification of residues crucial for both inhibition and catalytic activity - Balzarini, J.; Van Daele, I.; Negri, A.; Solaroli, N.; Karlsson, A.; Liekens, S.; Gago, F.; Van Calenbergh, S. (Molecular Pharmacology, 2009)

PM01183, a new DNA minor groove covalent binder with potent in vitro and in vivo anti-tumour activity - Leal, J.F.M.; Martínez-Díez, M.; García-Hernández, V.; Moneo, V.; Domingo, A.; Bueren-Calabuig, J.A.; Negri, A.; Gago, F.; Guillén-Navarro, M.J.; Avilés, P.; Cuevas, C.; García-Fernández, L.F.; et al. (British Journal of Pharmacology, 2010)

gCOMBIIME: A graphical user interface to perform structure-based comparative binding energy (COMBINE) analysis on a set of ligand-receptor complexes - Gil-Redondo, R.; Klett, J.; Gago, F.; Morreale, A. (Proteins: Structure, Function and Bioinformatics, 2010)

Protein-protein interactions at an enzyme-substrate interface: Characterization of transient reaction intermediates throughout a full catalytic cycle of Escherichia coli thioredoxin reductase - Negri, A.; Rodríguez-Larrea, D.; Marco, E.; Jiménez-Ruiz, A.; Sánchez-Ruiz, J.M.; Gago, F. (Proteins: Structure, Function and Bioinformatics, 2010)

3?-[4-Aryl-(1,2,3-triazol-1-yl)]-3?-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase - Van Poecke, S.; Negri, A.; Gago, F.; Van Daele, I.; Solaroli, N.; Karlsson, A.; Balzarini, J.; Van Calenbergh, S. (Journal of Medicinal Chemistry, 2010)

Intramolecular cation-? interactions as the driving force to restrict the conformation of certain nucleosides - Casanova, E.; Priego, E.-M.; Jimeno, M.-L.; Aguado, L.; Negri, A.; Gago, F.; Camarasa, M.-J.; Pérez, M.-J. (Journal of Organic Chemistry, 2010)

Mechanistic insight into the catalytic activity of ???-metallonucleases from computer simulations: Vibrio vulnificus periplasmic nuclease as a test case - Bueren-Calabuig, J.A.; Coderch, C.; Rico, E.; Jiménez-Ruiz, A.; Gago, F. (ChemBioChem, 2011)

Temperature-induced melting of double-stranded DNA in the absence and presence of covalently bonded antitumour drugs: Insight from molecular dynamics simulations - Bueren-Calabuig, J.A.; Giraudon, C.; Galmarini, C.M.; Egly, J.M.; Gago, F. (Nucleic Acids Research, 2011)

XPF-dependent DNA breaks and RNA polymerase II arrest induced by antitumor DNA interstrand crosslinking-mimetic alkaloids - Feuerhahn, S.; Giraudon, C.; Martínez-Díez, M.; Bueren-Calabuig, J.A.; Galmarini, C.M.; Gago, F.; Egly, J.-M. (Chemistry and Biology, 2011)

Identification of Aldo-Keto reductase AKR1B10 as a selective target for modification and inhibition by prostaglandin A1: Implications for antitumoral activity - Díez-Dacal, B.; Gayarre, J.; Gharbi, S.; Timms, J.F.; Coderch, C.; Gago, F.; Pérez-Sala, D. (Cancer Research, 2011)

Unusual approach to 3-aryl-2-aminopyridines through a radical mechanism: Synthesis and theoretical rationale from quantum mechanical calculations - Camacho-Artacho, M.; Abet, V.; Frutos, L.M.; Gago, F.; Alvarez-Builla, J.; Burgos, C. (Journal of Organic Chemistry, 2011)

Synthesis, modeling and evaluation of 3?-(1-aryl-1H-tetrazol-5- ylamino)-substituted 3?-deoxythymidine derivatives as potent and selective human mitochondrial thymidine kinase inhibitors - Van Poecke, S.; Negri, A.; Janssens, J.; Solaroli, N.; Karlsson, A.; Gago, F.; Balzarini, J.; Van Calenbergh, S. (Organic and Biomolecular Chemistry, 2011)

Molecular simulations of drug-receptor complexes in anticancer research - Gago, F. (Future Medicinal Chemistry, 2012)

AtlasCBS: A web server to map and explore chemico-biological space - Cortes-Cabrera, A.; Morreale, A.; Gago, F.; Abad-Zapatero, C. (Journal of Computer-Aided Molecular Design, 2012)

Introduction of a fluorine atom at C3 of 3-deazauridine shifts its antimetabolic activity from inhibition of CTP synthetase to inhibition of orotidylate decarboxylase, an early event in the de novo pyrimidine nucleotide biosynthesis pathway - Balzarini, J.; Gago, F.; Kulik, W.; Van Kuilenburg, A.B.P.; Karlsson, A.; Peterson, M.A.; Robins, M.J. (Journal of Biological Chemistry, 2012)

Characterization of pyrimidine nucleoside phosphorylase of Mycoplasma hyorhinis: Implications for the clinical efficacy of nucleoside analogues - Vande Voorde, J.; Gago, F.; Vrancken, K.; Liekens, S.; Balzarini, J. (Biochemical Journal, 2012)

Comparative Binding Energy (COMBINE) Analysis Supports a Proposal for the Binding Mode of Epothilones to ?-Tubulin - Coderch, C.; Klett, J.; Morreale, A.; Díaz, J.F.; Gago, F. (ChemMedChem, 2012)

A reverse combination of structure-based and ligand-based strategies for virtual screening - Cortés-Cabrera, A.; Gago, F.; Morreale, A. (Journal of Computer-Aided Molecular Design, 2012)

Rationale for the opposite stereochemistry of the major monoadducts and interstrand crosslinks formed by mitomycin C and its decarbamoylated analogue at CpG steps in DNA and the effect of cytosine modification on reactivity - Bueren-Calabuig, J.A.; Negri, A.; Morreale, A.; Gago, F. (Organic and Biomolecular Chemistry, 2012)

Recent advances in thymidine kinase 2 (TK2) inhibitors and new perspectives for potential applications - Priego, E.-M.; Karlsson, A.; Gago, F.; Camarasa, M.-J.; Balzarini, J.; Pérez-Pérez, M.-J. (Current Pharmaceutical Design, 2012)

Tubulin-based structure-affinity relationships for antimitotic Vinca alkaloids - Coderch, C.; Morreale, A.; Gago, F. (Anti-Cancer Agents in Medicinal Chemistry, 2012)

Reflections on the past 25 years - Gago, F. (Journal of Computer-Aided Molecular Design, 2012)

New horizons in pharmaceutical biotechnology by melding biology and engineering - Parayil, A.; Gago, F. (Current Opinion in Biotechnology, 2013)

Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology - Cortés-Cabrera, A.; Morris, G.M.; Finn, P.W.; Morreale, A.; Gago, F. (British Journal of Pharmacology, 2013)

Synthesis and biological evaluation of a new series of highly functionalized 7?- homo -anhydrovinblastine derivatives - Gherbovet, O.; Coderch, C.; García Alvarez, M.C.; Bignon, J.; Thoret, S.; Martin, M.-T.; Guéritte, F.; Gago, F.; Roussi, F. (Journal of Medicinal Chemistry, 2013)

Probing the Dimerization Interface of Leishmania infantum Trypanothione Reductase with Site-Directed Mutagenesis and Short Peptides - Toro, M.A.; Sánchez-Murcia, P.A.; Moreno, D.; Ruiz-Santaquiteria, M.; Alzate, J.F.; Negri, A.; Camarasa, M.-J.; Gago, F.; Velázquez, S.; Jiménez-Ruiz, A. (ChemBioChem, 2013)

5?-trityl-substituted thymidine derivatives as a novel class of antileishmanial agents: Leishmania infantum EndoG as a potential target - Casanova, E.; Moreno, D.; Gigante, A.; Rico, E.; Genes, C.M.; Oliva, C.; Camarasa, M.-J.; Gago, F.; Jiménez-Ruiz, A.; Pérez-Pérez, M.-J. (ChemMedChem, 2013)

Antiviral agents: Structural basis of action and rational design - Menéndez-Arias, L.; Gago, F. (Subcellular Biochemistry, 2013)

Fundamentos de la interacción fármaco-receptor - Federico Gago Badenas (Velázquez. Farmacología Básica y Clínica, 2004)

Interacciones fármaco-receptor: aspectos cuantitativos - Federico Gago Badenas (Farmacología básica, 1996)

quimioterapia antineoplásica - Federico Gago Badenas (Farmacología básica, 1996)

Métodos computacionales de modulado molecular y diseño de fármacos - Federico Gago Badenas (Diseño de medicamentos, 1994)

Entrevista con el profesor Gago [Federico Gago Badenas] - Federico Gago Badenas (entrevistado) (Industria farmacéutica: Equipos, procesos y tecnología, 1989)

Modelización molecular y diseño de fármacos - Federico Gago Badenas; José Gallego Sala (Industria farmacéutica: Equipos, procesos y tecnología, 1990)

Nuevos métodos en el diseño de fármacos - Federico Gago Badenas; José Gallego Sala (Industria farmacéutica: Equipos, procesos y tecnología, 1990)

Nobel de Química para el Modelado Molecular - Federico Gago Badenas (Actualidad en farmacología y terapéutica, 2013)

Silyl Assistance in the Intramolecular Addition of Pyridyl Radicals onto Pyridines and Quinolines - Filace, F.; Sánchez-Murcia, P.A.; Sucunza, D.; Pérez-Redondo, A.; Álvarez-Buílla, J.; Gago, F.; Burgos, C. (European Journal of Organic Chemistry, 2016)

Synthesis and structural, biochemical, and pharmacological study of 3??acyloxy?3??methoxycarbonyltropane derivatives - Gálvez, E.; Izquierdo, M.L.; Burgos, C.; Arias, M.S.; Sanz?Aparicio, J.; Fonseca, I.; Gago, F.; Baldominos, G.; López, P.; Prieto, J.C. (Journal of Pharmaceutical Sciences, 1993)

Small molecule?peptide conjugates as dimerization inhibitors of leishmania infantum trypanothione disulfide reductase - Revuelto, A.; López-Martín, I.; de Lucio, H.; García-Soriano, J.C.; Zanda, N.; de Castro, S.; Gago, F.; Jiménez-Ruiz, A.; Velázquez, S.; Camarasa, M.-J. (Pharmaceuticals, 2021)

Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles - Revuelto, A.; De Lucio, H.; García-Soriano, J.C.; Sánchez-Murcia, P.A.; Gago, F.; Jiménez-Ruiz, A.; Camarasa, M.-J.; Velázquez, S. (Journal of Medicinal Chemistry, 2021)

Pseudoirreversible slow-binding inhibition of trypanothione reductase by a protein?protein interaction disruptor - de Lucio, H.; Toro, M.A.; Camarasa, M.-J.; Velázquez, S.; Gago, F.; Jiménez-Ruiz, A. (British Journal of Pharmacology, 2020)

Generation of endoplasmic reticulum stress and inhibition of autophagy by plitidepsin induces proteotoxic apoptosis in cancer cells - Losada, A.; Berlanga, J.J.; Molina-Guijarro, J.M.; Jiménez-Ruiz, A.; Gago, F.; Avilés, P.; de Haro, C.; Martínez-Leal, J.F. (Biochemical Pharmacology, 2020)

Pyrrolopyrimidine vs Imidazole-Phenyl-Thiazole Scaffolds in Nonpeptidic Dimerization Inhibitors of Leishmania infantum Trypanothione Reductase - Revuelto, A.; Ruiz-Santaquiteria, M.; De Lucio, H.; Gamo, A.; Carriles, A.A.; Gutiérrez, K.J.; Sánchez-Murcia, P.A.; Hermoso, J.A.; Gago, F.; Camarasa, M.-J.; Jiménez-Ruiz, A.; Velázquez, S. (ACS Infectious Diseases, 2019)

Identification of NEK3 and MOK as novel targets for lithium - Bravo, A.; de Lucio, H.; Sánchez-Murcia, P.A.; Jiménez-Ruiz, A.; Petrone, P.M.; Gago, F.; Cortés Cabrera, A. (Chemical Biology and Drug Design, 2019)

Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled ?-helical peptides with improved proteolytic stability - Ruiz-Santaquiteria, M.; de Castro, S.; Toro, M.A.; de Lucio, H.; Gutiérrez, K.J.; Sánchez-Murcia, P.A.; Jiménez, M.; Gago, F.; Jiménez-Ruiz, A.; Camarasa, M.-J.; Velázquez, S. (European Journal of Medicinal Chemistry, 2018)

Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of ?/?-peptide foldamers conjugated to cell-penetrating peptides - de Lucio, H.; Gamo, A.M.; Ruiz-Santaquiteria, M.; de Castro, S.; Sánchez-Murcia, P.A.; Toro, M.A.; Gutiérrez, K.J.; Gago, F.; Jiménez-Ruiz, A.; Camarasa, M.-J.; Velázquez, S. (European Journal of Medicinal Chemistry, 2017)

Structure-based domain assignment in Leishmania infantum EndoG: Characterization of a pH-dependent regulatory switch and a C-Terminal extension that largely dictates DNA substrate preferences - Oliva, C.; Sánchez-Murcia, P.A.; Rico, E.; Bravo, A.; Menéndez, M.; Gago, F.; Jiménez-Ruiz, A. (Nucleic Acids Research, 2017)

First example of peptides targeting the dimer interface of Leishmania infantum trypanothione reductase with potent in vitro antileishmanial activity# - Ruiz-Santaquiteria, M.; Sánchez-Murcia, P.A.; Toro, M.A.; de Lucio, H.; Gutiérrez, K.J.; de Castro, S.; Carneiro, F.A.C.; Gago, F.; Jiménez-Ruiz, A.; Camarasa, M.-J.; Velázquez, S. (European Journal of Medicinal Chemistry, 2017)

A functional BH3 domain in an aquaporin from Leishmania infantum - Genes, C.M.; de Lucio, H.; González, V.M.; Sánchez-Murcia, P.A.; Rico, E.; Gago, F.; Fasel, N.; Jiménez-Ruiz, A. (Cell Death Discovery, 2016)

Pro-death activity of a BH3 domain in an aquaporin from the protozoan parasite Leishmania - Genes, C.M.; de Lucio, H.; Sánchez-Murcia, P.A.; Gago, F.; Jiménez-Ruiz, A. (Cell Death and Disease, 2016)

Comparison of hydrocarbon-and lactam-bridged cyclic peptides as dimerization inhibitors of Leishmania infantum trypanothione reductase - Sánchez-Murcia, P.A.; Ruiz-Santaquiteria, M.; Toro, M.A.; De Lucio, H.; Jiménez, M.Á.; Gago, F.; Jiménez-Ruiz, A.; Camarasa, M.-J.; Velázquez, S. (RSC Advances, 2015)

Leishmania infantum EndoG is an endo/exo-nuclease essential for parasite survival - Rico, E.; Oliva, C.; Gutierrez, K.J.; Alzate, J.F.; Genes, C.M.; Moreno, D.; Casanova, E.; Gigante, A.; Pérez-Pérez, M.-J.; Camarasa, M.-J.; Clos, J.; Gago, F.; et al. (PLoS ONE, 2014)

Microwave-assisted synthesis of potent PDE7 inhibitors containing a thienopyrimidin-4-amine scaffold - Sánchez, A.I.; Meneses, R.; Mínguez, J.M.; Núñez, A.; Castillo, R.R.; Filace, F.; Burgos, C.; Vaquero, J.J.; Álvarez-Builla, J.; Cortés-Cabrera, A.; Gago, F.; Terricabras, E.; et al. (Organic and Biomolecular Chemistry, 2014)

The structure and flexibility analysis of the Arabidopsis synaptotagmin 1 reveal the basis of its regulation at membrane contact sites - Benavente, J.L.; Siliqi, D.; Infantes, L.; Lagartera, L.; Mills, A.; Gago, F.; Ruiz-López, N.; Botella, M.A.; Sánchez-Barrena, M.J.; Albert, A. (Life Science Alliance, 2021)

Structural and mechanistic insight into DNA bending by antitumour calicheamicins - Mills, A.; Gago, F. (Organic and Biomolecular Chemistry, 2021)

Double Arylation of the Indole Side Chain of Tri- And Tetrapodal Tryptophan Derivatives Renders Highly Potent HIV-1 and EV-A71 Entry Inhibitors - Martí-Marí, O.; Martínez-Gualda, B.; de la Puente-Secades, S.; Mills, A.; Quesada, E.; Abdelnabi, R.; Sun, L.; Boonen, A.; Noppen, S.; Neyts, J.; Schols, D.; Camarasa, M.-J.; et al. (Journal of Medicinal Chemistry, 2021)

On the need to tell apart fraternal twins eef1a1 and eef1a2, and their respective outfits - Mills, A.; Gago, F. (International Journal of Molecular Sciences, 2021)

Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin - Mills, A.; Gago, F. (Journal of Computer-Aided Molecular Design, 2021)

Structural Cues for Understanding eEF1A2 Moonlighting - Carriles, A.A.; Mills, A.; Muñoz-Alonso, M.-J.; Gutiérrez, D.; Domínguez, J.M.; Hermoso, J.A.; Gago, F. (ChemBioChem, 2021)

Structural landscape of the transition from an ssdna dumbbell plus its complementary hairpin to a dsdna microcircle via a kissing loop intermediate - Mills, A.; Gago, F. (Molecules, 2021)

N-benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemagglutinin fusion peptide interaction - de Castro, S.; Ginex, T.; Vanderlinden, E.; Laporte, M.; Stevaert, A.; Cumella, J.; Gago, F.; Camarasa, M.J.; Luque, F.J.; Naesens, L.; Velazquez, S. (European Journal of Medicinal Chemistry, 2020)

Peptides mimicking the ?7/?8 loop of HIV'1 reverse transcriptase p51 as ?hotspot-targeted? dimerization inhibitors - Sánchez-Murcia, P.A.; de Castro, S.; García-Aparicio, C.; Jiménez, M.A.; Corona, A.; Tramontano, E.; Sluis-Cremer, N.; Menéndez-Arias, L.; Velázquez, S.; Gago, F.; Camarasa, M.-J. (ACS Medicinal Chemistry Letters, 2020)

Hakin-1, a new specific small-molecule inhibitor for the E3 ubiquitin-ligase Hakai, inhibits carcinoma growth and progression - Martinez-Iglesias, O.; Casas-Pais, A.; Castosa, R.; Díaz-Díaz, A.; Roca-Lema, D.; Concha, Á.; Cortés, Á.; Gago, F.; Figueroa, A. (Cancers, 2020)

Recognition and activation of the plant AkT1 potassium channel by the kinase CIPK231[open] - Sánchez-Barrena, M.J.; Chaves-Sanjuan, A.; Raddatz, N.; Mendoza, I.; Cortés, Á.; Gago, F.; González-Rubio, J.M.; Benavente, J.L.; Quintero, F.J.; Pardo, J.M.; Albert, A. (Plant Physiology, 2020)

A Supramolecular Stabilizer of the 14-3-3?/ER? Protein-Protein Interaction with a Synergistic Mode of Action - Gigante, A.; Sijbesma, E.; Sánchez-Murcia, P.A.; Hu, X.; Bier, D.; Bäcker, S.; Knauer, S.; Gago, F.; Ottmann, C.; Schmuck, C. (Angewandte Chemie - International Edition, 2020)

Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts - Mills, A.; Gago, F. (Journal of Computer-Aided Molecular Design, 2020)

Scaffold Simplification Strategy Leads to a Novel Generation of Dual Human Immunodeficiency Virus and Enterovirus-A71 Entry Inhibitors - Martínez-Gualda, B.; Sun, L.; Martí-Marí, O.; Noppen, S.; Abdelnabi, R.; Bator, C.M.; Quesada, E.; Delang, L.; Mirabelli, C.; Lee, H.; Schols, D.; Neyts, J.; et al. (Journal of Medicinal Chemistry, 2020)

Differential phenotypic expression of a novel PDHA1 mutation in a female monozygotic twin pair - Horga, A.; Woodward, C.E.; Mills, A.; Pareés, I.; Hargreaves, I.P.; Brown, R.M.; Bugiardini, E.; Brooks, T.; Manole, A.; Remzova, E.; Rahman, S.; Reilly, M.M.; et al. (Human Genetics, 2019)

How computational chemistry develops: a tribute to Peter Goodford - Cruciani, G.; Martin, Y.; Vinter, A.; Lewis, R.; Gago, F.; Stouch, T.R. (Journal of Computer-Aided Molecular Design, 2019)

Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule - Sánchez-Murcia, P.A.; Mills, A.; Cortés-Cabrera, Á.; Gago, F. (Journal of Computer-Aided Molecular Design, 2019)

Synthesis and cytotoxicity of 7,9-O-linked macrocyclic C-Seco taxoids - Zhao, Y.; Wang, T.-E.; Mills, A.; Gago, F.; Fang, W.-S. (Molecules, 2019)

(F)uridylylated peptides linked to VPg1 of foot-and-mouth disease virus (FMDV): Design, synthesis and X-Ray crystallography of the complexes with FMDV RNA-Dependent RNA Polymerase - De Castro, S.; Ferrer-Orta, C.; Mills, A.; Fernández-Cureses, G.; Gago, F.; Verdaguer, N.; Camarasa, M.-J. (Molecules, 2019)

Viral engagement with host receptors blocked by a novel class of tryptophan dendrimers that targets the 5-fold-axis of the enterovirus - A 71 capsid - Sun, L.; Lee, H.; Thibaut, H.J.; Lanko, K.; Rivero-Buceta, E.; Bator, C.; Martinez-Gualda, B.; Dallmeier, K.; Delang, L.; Leyssen, P.; Gago, F.; San-Felix, A.; et al. (PLoS Pathogens, 2019)

Cold-induced aldimine bond cleavage by Tris in: Bacillus subtilis alanine racemase - Bernardo-García, N.; Sánchez-Murcia, P.A.; Espaillat, A.; Martínez-Caballero, S.; Cava, F.; Hermoso, J.A.; Gago, F. (Organic and Biomolecular Chemistry, 2019)

High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design - Bueno, O.; Estévez Gallego, J.; Martins, S.; Prota, A.E.; Gago, F.; Gómez-Sanjuan, A.; Camarasa, M.-J.; Barasoain, I.; Steinmetz, M.O.; Díaz, J.F.; Pérez-Pérez, M.-J.; Liekens, S.; et al. (Scientific Reports, 2018)

Binding of eEF1A2 to the RNA-dependent protein kinase PKR modulates its activity and promotes tumour cell survival - Losada, A.; Muñoz-Alonso, M.J.; Martínez-Díez, M.; Gago, F.; Domínguez, J.M.; Martínez-Leal, J.F.; Galmarini, C.M. (British Journal of Cancer, 2018)

Investigation of the complexation between cyclodextrins and medetomidine enantiomers by capillary electrophoresis, NMR spectroscopy and molecular modeling - Krait, S.; Salgado, A.; Chankvetadze, B.; Gago, F.; Scriba, G.K.E. (Journal of Chromatography A, 2018)

A Series of Enthalpically Optimized Docetaxel Analogues Exhibiting Enhanced Antitumor Activity and Water Solubility - Ma, Y.-T.; Yang, Y.; Cai, P.; Sun, D.-Y.; Sánchez-Murcia, P.A.; Zhang, X.-Y.; Jia, W.-Q.; Lei, L.; Guo, M.; Gago, F.; Wang, H.; Fang, W.-S. (Journal of Natural Products, 2018)

Engineering Erg10 Thiolase from Saccharomyces cerevisiae as a Synthetic Toolkit for the Production of Branched-Chain Alcohols - Torres-Salas, P.; Bernal, V.; López-Gallego, F.; Martínez-Crespo, J.; Sánchez-Murcia, P.A.; Barrera, V.; Morales-Jiménez, R.; García-Sánchez, A.; Mañas-Fernández, A.; Seoane, J.M.; Sagrera Polo, M.; Miranda, J.D.; et al. (Biochemistry, 2018)

Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B - Sánchez-Murcia, P.A.; Cortés-Cabrera, Á.; Gago, F. (Journal of Computer-Aided Molecular Design, 2017)

Structural rationale for the chiral separation and migration order reversal of clenpenterol enantiomers in capillary electrophoresis using two different ?-cyclodextrins - Salgado, A.; Tatunashvili, E.; Gogolashvili, A.; Chankvetadze, B.; Gago, F. (Physical Chemistry Chemical Physics, 2017)

Making sense of the past: Hyperstability of ancestral thioredoxins explained by free energy simulations - Cortés Cabrera, Á.; Sánchez-Murcia, P.A.; Gago, F. (Physical Chemistry Chemical Physics, 2017)

Structural determinants of the dictyostatin chemotype for tubulin binding affinity and antitumor activity against taxane- And epothilone-resistant cancer cells - Trigili, C.; Barasoain, I.; Sanchez-Murcia, P.A.; Bargsten, K.; Redondo-Horcajo, M.; Nogales, A.; Gardner, N.M.; Meyer, A.; Naylor, G.J.; Gomez-Rubio, E.; Gago, F.; Steinmetz, M.O.; et al. (ACS Omega, 2016)

Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal Pathogenesis - Gutiérrez-Fernández, J.; Saleh, M.; Alcorlo, M.; Gómez-Mejóa, A.; Pantoja-Uceda, D.; Treviño, M.A.; Vob, F.; Abdullah, M.R.; Galán-Bartual, S.; Seinen, J.; Sánchez-Murcia, P.A.; Gago, F.; et al. (Scientific Reports, 2016)

Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase - Sánchez-Murcia, P.A.; Bueren-Calabuig, J.A.; Camacho-Artacho, M.; Cortés-Cabrera, A.; Gago, F. (Biochemistry, 2016)

Translation elongation factor eEF1A2 is a novel anticancer target for the marine natural product plitidepsin - Losada, A.; Muñoz-Alonso, M.J.; García, C.; Sánchez-Murcia, P.A.; Martínez-Leal, J.F.; Domínguez, J.M.; Lillo, M.P.; Gago, F.; Galmarini, C.M. (Scientific Reports, 2016)

Structural bioinformatics in broad-spectrum racemases: A new path in antimicrobial research - Bernardo-García, N.; Sánchez-Murcia, P.; Gago, F.; Cava, F.; Hermoso, J.A. (Current Organic Chemistry, 2016)

Restoration of Microtubule Interaction and Cytotoxicity in D-seco Taxanes upon Incorporation of 20-Hydroxymethyl-4-allyloxy Groups - Wang, S.-R.; Yang, C.-G.; Sánchez-Murcia, P.A.; Snyder, J.P.; Yan, N.; Sáez-Calvo, G.; Díaz, J.F.; Gago, F.; Fang, W.-S. (Organic Letters, 2015)

Conservation of antiviral activity and improved selectivity in PMEO-DAPym upon pyrimidine to triazine scaffold hopping - De Castro, S.; Fernández-Cureses, G.; Andrei, G.; Snoeck, R.; Sánchez-Murcia, P.A.; Korba, B.; Gago, F.; Balzarini, J.; Camarasa, M.-J. (Antiviral Research, 2015)

Synthesis and evaluation of hybrid molecules targeting the vinca domain of tubulin - Gherbovet, O.; Sánchez-Murcia, P.A.; García Alvarez, M.C.; Bignon, J.; Thoret, S.; Gago, F.; Roussi, F. (Organic and Biomolecular Chemistry, 2015)

A novel C,D-spirodioxene taxoid synthesized through an unexpected Pd-mediated ring cyclization - Wang, S.-R.; Sánchez-Murcia, P.A.; Gago, F.; Fang, W.-S. (Organic and Biomolecular Chemistry, 2015)

Enantioselective oxidation of galactitol 1-phosphate by galactitol-1-phosphate 5-dehydrogenase from Escherichia coli - Benavente, R.; Esteban-Torres, M.; Kohring, G.-W.; Cortés-Cabrera, A.; Sánchez-Murcia, P.A.; Gago, F.; Acebrón, I.; De Las Rivas, B.; Muñoz, R.; Mancheño, J.M. (Acta Crystallographica Section D: Biological Crystallography, 2015)

A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI) - Cortés-Cabrera, Á.; Gago, F.; Morreale, A. (Methods in Molecular Biology, 2015)

One-pot synthesis of vinca alkaloids-phomopsin hybrids - Gherbovet, O.; Coderch, C.; García Alvarez, M.C.; Bignon, J.; Thoret, S.; Guéritte, F.; Gago, F.; Roussi, F. (Journal of Medicinal Chemistry, 2014)

The pyrimidine nucleoside phosphorylase of mycoplasma hyorhinis and how it may affect nucleoside-based therapy - Vande Voorde, J.; Liekens, S.; Gago, F.; Balzarini, J. (Nucleosides, Nucleotides and Nucleic Acids, 2014)

Esterase LpEst1 from Lactobacillus plantarum: A novel and atypical member of the ?? hydrolase superfamily of enzymes - Alvarez, Y.; Esteban-Torres, M.; Cortés-Cabrera, A.; Gago, F.; Acebrón, I.; Benavente, R.; Mardo, K.; De Las Rivas, B.; Muñoz, R.; Mancheño, J.M. (PLoS ONE, 2014)

ALFA: Automatic ligand flexibility assignment - Klett, J.; Cortés-Cabrera, A.; Gil-Redondo, R.; Gago, F.; Morreale, A. (Journal of Chemical Information and Modeling, 2014)

Erratum: Rationale for the opposite stereochemistry of the major monoadducts and interstrand crosslinks formed by mitomycin C and its decarbamoylated analogue at CpG steps in DNA and the effect of cytosine modification on reactivity (Organic and Biomolecular Chemistry (2012) 10 (1543-1552) DOI: 10.1039/C1OB06675G)) - Bueren-Calabuig, J.A.; Negri, A.; Morreale, A.; Gago, F. (Organic and Biomolecular Chemistry, 2012)

Advances in the chemistry and pharmacology of ecteinascidins, a promising new class of anti-cancer agents. - Manzanares, I.; Cuevas, C.; García-Nieto, R.; Marco, E.; Gago, F. (Current medicinal chemistry. Anti-cancer agents, 2001)

Erratum: Prediction of drug binding affinities by comparative binding energy analysis (Journal of Medicinal Chemistry (1995) 38 (2682)) - Ortiz, A.R.; Pastor, M.; Palomer, A.; Cruciani, G.; Gago, F.; Wade, R.C. (Journal of Medicinal Chemistry, 1997)

Molecular modeling of the interaction of polyproline-based peptides with the abl-sh3 domain: Rational modification of the interaction - Pisabarro, M.T.; Ortiz, A.R.; Viguera, A.R.; Gago, F.; Serrano, L. (Protein Engineering, Design and Selection, 1994)

A prototype bioreductive DNA groove binding ligand - Haworth, I.S.; Burt, C.; Gago, F.; Reynolds, C.A.; Richards, W.G. (Anti-Cancer Drug Design, 1991)

Netropsin binding to poly[d(IC)]·poly[IC)] and poly[d(GC)]·poly[d(GC)]: a computer simulation - Gago, F.; Richards, W.G. (Molecular Pharmacology, 1990)

The Binding of Benzenesulfonamides to Carbonic Anhydrase Enzyme. A Molecular Mechanics Study and Quantitative Structure-Activity Relationships - Menziani, M.C.; De Benedetti, P.G.; Gago, F.; Richards, W.G. (Journal of Medicinal Chemistry, 1989)

One left-handed strand in DNA-oligonucleotide complexes? - Gago, F.; Richards, W.G. (FEBS Letters, 1989)

The binding of nonintercalative drugs to alternating DNA sequences - Gago, F.; Reynolds, C.A.; Richards, W.G. (Molecular Pharmacology, 1989)

Group contributions to hydrophobicity and elution behaviour of pyridine derivatives in reversed-phase high-performance liquid chromatography - Gago, F.; Alvarez-Builla, J.; Elguero, J. (Journal of Chromatography A, 1988)

Hydrophobicity measurements by HPLC: A new approach to ? constants - Gago, F.; Alvarez-Builla, J.; Elguero, J. (Journal of Liquid Chromatography, 1987)

Correlation of Octanol/Water Partition Coefficients with Hydrophobicity Measurements Obtained by Micellar Chromatography - Gago, F.; Alvarez-Builla, J.; Elguero, J.; Diez-Masa, J.C. (Analytical Chemistry, 1987)

Use of droplet counter-current chromatography in log P determinations - Gago, F.; Alvarez-Builla, J.; Elguero, J. (Journal of Chromatography A, 1986)

Pyridazino-pyrrolo-quinoxalinium salts as highly potent and selective leishmanicidal agents targeting trypanothione reductase - de Lucio, H.; García-Marín, J.; Sánchez-Alonso, P.; García-Soriano, J.C.; Toro, M.Á.; Vaquero, J.J.; Gago, F.; Alajarín, R.; Jiménez-Ruiz, A. (European Journal of Medicinal Chemistry, 2022)

Organotropic dendrons with high potency as HIV-1, HIV-2 and EV-A71 cell entry inhibitors - Martí-Marí, O.; Martínez-Gualda, B.; Fernández-Barahona, I.; Mills, A.; Abdelnabi, R.; Noppen, S.; Neyts, J.; Schols, D.; Camarasa, M.-J.; Herranz, F.; Gago, F.; San-Félix, A. (European Journal of Medicinal Chemistry, 2022)

Identification of L. infantum trypanothione synthetase inhibitors with leishmanicidal activity from a (non-biased) in-house chemical library - Alcón-Calderón, M.; de Lucio, H.; García-Soriano, J.C.; Revuelto, A.; de Castro, S.; López-Gutiérrez, C.; San-Félix, A.; Quesada, E.; Gago, F.; Camarasa, M.-J.; Jiménez-Ruiz, A.; Velázquez, S. (European Journal of Medicinal Chemistry, 2022)

A Versatile Class of 1,4,4-Trisubstituted Piperidines Block Coronavirus Replication In Vitro - De Castro, S.; Stevaert, A.; Maldonado, M.; Delpal, A.; Vandeput, J.; Van Loy, B.; Eydoux, C.; Guillemot, J.-C.; Decroly, E.; Gago, F.; Canard, B.; Camarasa, M.-J.; et al. (Pharmaceuticals, 2022)

Ligand-Based Drug Discovery and Design - Cortés-Cabrera, Á.; Sánchez Murcia, P.A.; Morreale, A.; Gago, F. (In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications, 2015)

Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity - de Lucio, H.; Revuelto, A.; Carriles, A.A.; de Castro, S.; García-González, S.; García-Soriano, J.C.; Alcón-Calderón, M.; Sánchez-Murcia, P.A.; Hermoso, J.A.; Gago, F.; Camarasa, M.-J.; Jiménez-Ruiz, A.; et al. (European Journal of Medicinal Chemistry, 2022)

Chemical modulation of microtubule structure through the laulimalide/peloruside site - Estévez-Gallego, J.; Álvarez-Bernad, B.; Pera, B.; Wullschleger, C.; Raes, O.; Menche, D.; Martínez, J.C.; Lucena-Agell, D.; Prota, A.E.; Bonato, F.; Bargsten, K.; Cornelus, J.; et al. (Structure, 2023)

Alternative Approaches to Understand Microtubule Cap Morphology and Function - Oliva, M.A.; Gago, F.; Kamimura, S.; Díaz, J.F. (ACS Omega, 2022)

Insertion of an Amphipathic Linker in a Tetrapodal Tryptophan Derivative Leads to a Novel and Highly Potent Entry Inhibitor of Enterovirus A71 Clinical Isolates - Martí-Marí, O.; Abdelnabi, R.; Schols, D.; Neyts, J.; Camarasa, M.-J.; Gago, F.; San-Félix, A. (International Journal of Molecular Sciences, 2023)

Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs - Gago, F. (Marine Drugs, 2023)

Structural insight into the stabilization of microtubules by taxanes - Prota, A.E.; Lucena-Agell, D.; Ma, Y.; Estevez-Gallego, J.; Li, S.; Bargsten, K.; Josa-Prado, F.; Altmann, K.-H.; Gaillard, N.; Kamimura, S.; Mühlethaler, T.; Gago, F.; et al. (eLife, 2023)

All-atom catalytic cycle of Lactobacillus nucleoside 2?-deoxyribosyltransferases - Pedro A. Sanchez-Murcia; Jon del Arco; Almudena Perona; Jesús Fernández-Lucas; Federico Gago; Leticia González; José M. Mancheño (BIOTRANS 2019, 2019)

Molecular basis of the final step of cell division in Streptococcus pneumoniae - Martínez-Caballero, S.; Freton, C.; Molina, R.; Bartual, S.G.; Gueguen-Chaignon, V.; Mercy, C.; Gago, F.; Mahasenan, K.V.; Muñoz, I.G.; Lee, M.; Hesek, D.; Mobashery, S.; et al. (Cell Reports, 2023)

Modulation of taxane binding to tubulin curved and straight conformations by systematic 3?N modification provides for improved microtubule binding, persistent cytotoxicity and in vivo potency - Ma, Y.; Josa-Prado, F.; Essif, J.N.; Liu, S.; Li, S.; Lucena-Agell, D.; Chan, P.Y.; Goossens, K.; Hortigüela, R.; Matesanz, R.; Wang, Y.; Gago, F.; et al. (European Journal of Medicinal Chemistry, 2023)

Fundamentos de la interacción fármaco-receptor - Federico Gago Badenas (Velázquez. Farmacología básica y clínica, 2018)

The pi-value of 1-adamantyl substituent - an HPLC study - CLARAMUNT, RM; SANZ, D; ELGUERO, J; ALVAREZBUILLA, J; GAGO, F (Farmaco-Edizione Scientifica, 1987)