Publications

2023

• N. Gubensäk, T. Sagmeister, C. Buhlheller, B. D. Geronimo, G. E. Wagner, L. Petrowitsch, M. Gräwert, M. Rotzinger, T. M. I. Berger, J. Schäfer, I. Uson, J. Reidl, P. A. Sánchez-Murcia, K. Zangger, and T. Pavkov-Keller A new branch of environmental sensing protein complexes in Vibrio species 2023 Submitted

• D. Platero-Rochart, T. Krivobokova, M. Gastegger, G. Reibnegger, P. A. Sánchez-Murcia Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM Molecular Dynamics Simulations and Machine Learning 2023 Submitted Preprint in ChemRxiv

2022

• B. Di Geronimo, S. Alonso-Gil, B. Zagrovic, G. Reibnegger, P. A. Sánchez-Murcia Digging out the molecular connections between the active site of human lysosomal alpha-mannosidase and its pathophysiology 2022 Submitted Preprint in ChemRxiv

• H. de Lucio; A. Revuelto; A. Carriles; S. De Castro; S. García-González; J. C. García-Soriano; M. Alcón-Calderón; P. A. Sánchez-Murcia; J. Hermoso; F. Gago; M. J. Camarasa; A. Jimenez-Ruiz; S: Velázquez Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity 2022 Eur. J. Med. Chem. In Press, Journal Pre-proof DOI: 10.1016/j.ejmech.2022.114878

• E. Spreitzer; T. Reid Alderson; B. Bourgeois, L. Eggenreich, H. Habacher, G. Bramerdorfer, I. Pritisanac, P. A. Sánchez-Murcia, T. Madl FOXO transcription factors differ in dynamics and intra/intermolecular interactions Curr. Res. Struct. Biol. 2022, 4, 118-133

• N. K. Singer, P. A. Sánchez-Murcia, M. Ernst, L. González Unravelling the Turn-on Fluorescence Mechanism of a Fluorescein-based Probe in GABAA Receptors Angew. Chem. Int. Ed. 2022, e202205198 Hot paper

2021

• A. Revuelto, H. de Lucio, J. C. García-Soriano, P. A. Sánchez-Murcia, F. Gago, A. Jimenez-Ruiz, M. J. Camarasa, S. Velázquez Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles J. Med. Chem. 2021, 64, 6137–6160

• J. Acosta, E. Pérez, P. A. Sánchez-Murcia, C. Fillat, J. Fernández Lucas Molecular basis of NDT-mediated activation of nucleoside-based prodrugs and application in suicide gene therapy Biomolecules 2021, 11, 120

• G. Cardenas, M. F. S. J. Menger, N. Ramos-Berdullas, P. A. Sánchez-Murcia Deciphering the chemical basis of fluorescence of a selenium- labeled uracil probe when bound at the bacterial ribosomal A-site Chem. Eur. J.  2021, 27, 1-6

2020

• D. Avagliano, S. Tkaczyk, P. A. Sánchez-Murcia, L. González Enhanced Rigidity Changes Ultraviolet Absorption: Effect of a Merocyanine Binder on G-Quadruplex Photophysics J. Phys. Chem. Lett. 2020, 11, 10212–10218

• P. A. Sánchez-Murcia, S. Castro, C. García-Aparicio, M. A. Jiménez, A. Corona, E. Tramontano, N. Sluis-Cremer, L. Menéndez-Arias, S. Velázquez, F. Gago, M. J. Camarasa Peptides Mimicking the β7/β8 Loop of HIV-1 Reverse Transcriptase p51 as “Hotspot-Targeted” Dimerization Inhibitors ACS Med. Chem. Lett. 2020, 11, 811-817

• L. Ibele, P. A. Sánchez-Murcia, S. Mai, J. J. Nogueira, L. González Excimers Intermediates en Route to Long-Lived Charge Transfer States in Single-Stranded Adenine DNA Revealed by Nonadiabatic Dynamics J. Phys. Chem. Lett. 2020, 11, 7483–7488 

• Á. Martínez-Camarena, P. A. Sánchez-Murcia, S. Blasco, L. González, E. V. García-España Unveiling the reaction mechanism of novel copper N-alkylate Chem. Commun. 2020, 56, 7511-7514

• D. Avagliano, P. A. Sánchez-Murcia, L. González Spiropyran meets guanine quadruplexes: Isomerization mechanism and DNA binding modes of quinolizidine-substituted spiropyran probes Chem. Eur. J. 2020, 26, 13039 –13045 

• P. A. Sánchez-Murcia, J. J. Nogueira, F. Plasser, L. González Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers Chem. Sci. 2020, 11, 7685-7693

• A. Gigante, E. Sijbesma, P. A. Sánchez-Murcia, X. Hu, D. Bier, S. Bäcker, S. Knauer, F. Gago, C. Ottmann, C. Schmuck A Supramolecular, Multivalent and Selective Synthetic Stabilizer of the 14-3-3z/ERa interaction Angew. Chem. Int. Ed. 2020, 132, 1-6

2019

• J. Rocha-Martín, P. A. Sánchez-Murcia, F. López-Gallego, A. Hidalgo, J. Berenguer, J. M. Guisán Functional characterization and structural analysis of NADH oxidase mutants from Thermus thermophilus HB27: Role of residues 166, 174 and 194 in the catalytic properties and thermostability Microorganisms 2019, 7, 515

• D. P. Gavin, F. J. Reen, J. Rocha-Martin, I. Abreu-Castilla, D. F. Woods, A. M. Foley, P. A. Sánchez-Murcia, M. Schwarz, P. O’Neill, A. R. Maguire, F. O’Gara Genome mining and characterisation of a novel transaminase with remote stereoselectivity Sci. Rep. 2019, 9, 20285

• J. del Arco, A. Perona, L. González, J. Fernández-Lucas, F. Gago, P. A. Sánchez-Murcia Reaction mechanism of nucleoside 2’-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate Org. Biomol. Chem. 2019, 17, 7891-7899

• D. Avagliano, P. A. Sánchez-Murcia, L. González Directional and Regioselective Hole injection in A/T-rich DNA Induced by Intercalated Spiropyran Photoswitches Phys. Chem. Chem. Phys. 2019, 21, 17971-17977

• P. A. Sánchez-Murcia, A. Mills, A. Cortés-Cabrera, F. Gago Unraveling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule J. Comput-Aided Mol. Des. 2019, 1-18

• N. Bernardo-García, P. A. Sánchez-Murcia, A. Espaillat, F. Cava, J. A. Hermoso, F. Gago Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase Org. Biomol. Chem. 2019, 17, 4350-4358

• A. Revuelto, M. Ruiz-Santaquiteria, H. de Lucio, A. Gamo, A. A. Carriles, K. J. Gutiérrez, P. A. Sánchez-Murcia, J. A. Hermoso, F. Gago, M.J. Camarasa, A. Jiménez-Ruiz, S. Velázquez From peptidic to non-peptidic dimerization inhibitors of Leishmania infantum trypanothione reductase: the pyrrolopyrimidine vs the imidazole- phenyl-thiazole scaffold ACS Infect. Dis. 2019, 56, 873-891

• D. Maity, A. Gigante, P. A. Sánchez-Murcia, E. Sijbesma, M. Li, D. Bier, S. Mosel, S. Knauer, C. Ottmann, C. Schmuck Arginine Mimetic Appended Peptide-Based Probes for Fluorescence Turn-On Detection of 14-3-3 Proteins Org. Biomol. Chem. 2019, 17, 4359-4363

• A. Bravo, H. de Lucio, P. A. Sánchez-Murcia, A. Jiménez-Ruiz, P. M. Petrone, F. Gago, A. Cortés Cabrera Identification of NEK3 and MOK as novel targets for lithium Chem. Biol. Drug. Des. 2019, 00, 1-5

• D. Avagliano, P. A. Sánchez-Murcia and L. González DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics Phys. Chem. Chem. Phys. 2019, 21, 8614-8618

2018

• E. Pérez, P. Sánchez-Murcia, J. Jordaan, M. D. Blanco, J. M. Mancheño, F. Gago, J. Fernández-Lucas Enzymatic synthesis of therapeutic nucleosides using a highly versatile purine nucleoside 2′-deoxyribosyltransferase from Trypanosoma brucei ChemCatChem 10, 4406-4416

• J. del Arco, P.A. Sánchez-Murcia, J.M. Mancheño, F.Gago, J. Fernández-Lucas Characterization of an atypical, thermostable, organic solvent- and acid-tolerant 2′-deoxyribosyltransferase from Chroococcidiopsis thermalis Appl. Microbiol. Biotechnol. 2018, 102, 6947-6957

• M. Ruiz-Santaquiteria, S. de Castro, M.A. Toro, H. de Lucio, K. J. Gutiérrez, P. A. Sánchez-Murcia, M. A. Jiménez, F. Gago, A. Jiménez-Ruiz, M.-J. Camarasa, S. Velázquez Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability Eur. J. Med. Chem.  2018, 149, 238-247

• Y.-T. Ma, Y. Yang, P. Cai, D.-Y. Sun, P. A. Sánchez-Murcia, X.-Y. Zhang, W.-Q. Jia, L. Lei, M. Guo, F. Gago, H. Wang, W.-S. Fang A series of enthalpically optimized docetaxel analogues exhibiting enhanced antitumor activity and water solubility J. Nat. Prod.  2018, 81, 524-533

• P. Torres-Salas, V. Bernal, F. López-Gallego, J. Martínez-Crespo, P. A. Sánchez-Murcia, V. Barrera, R. Morales-Jiménez, A García-Sánchez, A. Mañas-Fernández, J. M. Seoane, M. Sagrera Polo, J. D. Miranda, J. Calvo, S. Huertas, J. L. Torres, A. Alcalde-Bascones, S. González-Barrera, F. Gago, A. Morreale, M. del Mar González-Barroso Engineering Erg10 thiolase from Saccharomyces cerevisiae as a synthetic toolkit for the production of branched-chain alcohols Biochemistry 2018, 57, 1338-1348

• P. A. Sánchez-Murcia, J. Nogueira, L. González Exciton localization on Ru-based photosensitizers induced by binding to lipid membranes J. Phys. Chem. Lett.  2018, 9, 683-688
  • Open access in Arxiv.org

2017

• H. de Lucio, A. M. Gamo, M. Ruiz-Santaquiteria, S. de Castro, P. A. Sánchez-Murcia, M. A. Toro, K. J. Gutiérrez, F. Gago, A. Jiménez-Ruiz, M.-J. Camarasa, S. Velázquez
  Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides Eur. J. Med. Chem.  2017, 140, 615-623

• P. A. Sánchez-Murcia, A. Cortés-Cabrera, F. Gago 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 J. Comput. Aided Mol. Des. 2017, 31, 915-928

• N. Crespo, P. A. Sánchez-Murcia, F. Gago, J. Cejudo-Sanches, M. A. Galmes, J. Fernández-Lucas, J. M. Mancheño 2′-Deoxyribosyltransferase from Leishmania mexicana, an efficient biocatalyst for one-pot, one-step synthesis of nucleosides from poorly soluble purine bases Appl. Microbiol. Biotechnol. 2017, 101, 7187-7200

• C. Oliva, P. A. Sánchez-Murcia, E. Rico, A. Bravo, M. Menéndez, F. Gago, A. Jiménez-Ruiz 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 Nucleic Acids Res.  2017, 45, 9030-9045

• M. Ruiz-Santaquiteria, P. A. Sánchez-Murcia, M. A. Toro, H. de Lucio, K. Jesús Gutiérrez, S. de Castro, F. A. C. Carneiro, F. Gago, A. Jiménez-Ruiz, M.-J. Camarasa, S. Velázquez First example of peptides targeting the dimer interface of Leishmania infantum trypanothione reductase with potent in vitro antileishmanial activity Eur. J. Med. Chem. 2017, 135, 49-59

• A. Cortés-Cabrera, P. A. Sánchez-Murcia, F. Gago Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulations Phys. Chem. Chem. Phys. 2017, 19, 23239-23246

2016

• C. Trigili, I. Barasoain, P. A. Sánchez-Murcia, A. Canales, N. M. Gardner, G. J. Naylor, E. Gómez, F. Gago, A. E. Prota, I. Paterson, O. Steinmetz, F. Díaz Structural determinants for the interaction of the dictyostatin chemotype with tubulin and molecular basis for the synergistic effect with paclitaxel ACS Omega 2016, 1, 1192-1204

• J. Gutiérrez-Fernández, M. Saleh, M. Alcorlo, A. Gómez, D. Pantoja-Uceda, M. A. Treviño, F. Voß, S. Galán-Bartual,S.; P. A. Sánchez-Murcia, F. Gago, M. Bruix, S. Hammerschmidt, J. A. Hermoso Modular architecture and unique recognition features in the modular CbpL contributing to pneumococcal pathogenesis Sci. Rep.  2016, 38094

• A. Losada, M. J. Muñoz-Alonso, C. García, P. A. Sánchez-Murcia, J. F. Martínez-Leal, J. M. Domínguez, M. P. Lillo, F. Gago, C. M. Galmarini Translation elongation factor eEF1A2 is a novel anticancer target for the marine natural product plitidepsin Sci. Rep. 2016, 35100

• P. A. Sánchez-Murcia, J. A. Bueren, M. Camacho-Artacho, A. Cortés-Cabrera, F. Gago Stepwise simulation of 4-methylidene-imidazole-5-one (MIO) biogenesis in histidine ammonia lyase Biochemistry 2016, 55, 5854-5864

• C. Genes, H. de Lucio, P. A. Sánchez-Murcia, F. Gago, A. Jiménez- Ruiz Pro-death activity of a BH3 domain in an aquaporin from the protozoan parasite Leishmania Cell Death Dis. 2016, 7, e2318

• C. Genes, H. de Lucio, V. M. González, P. A. Sánchez-Murcia, F. Gago, N. Fasel, A. Jiménez-Ruiz A functional BH3 domain in an aquaporin from Leishmania infantum? Cell Death Discovery 2016, 2, 16043

• F. Filace, P. A. Sánchez-Murcia, D. Sucunza, A. Pérez-Redondo, J. Álvarez-Builla, J., F. Gago, C. Burgos Silyl assistance in the intramolecular addition of pyridyl radicals onto pyridines and quinolines Eur. J. Org. Chem. 2016, 10, 1891-1896

• S. Wang, P. A. Sánchez-Murcia, F. Gago, W. Fang A novel C,D-spirodioxene taxoid synthesized through an unexpected Pd-mediated ring cyclization Org. Biomol. Chem. 2016, 14, 345-352

• B. Díez-Dacal, F. J. Sánchez-Gómez, P. A: Sánchez-Murcia, I. Milackova, T. Zimmerman, J. Ballekova, E. García-Martín, J. A. G. Agúndez, S. Gharbi, F. Gago, M. Stefek, D. Pérez-Sala Molecular interactions and implications of aldose reductase inhibition by PGA1 and clinically used prostaglandins Mol Pharmacol. 2016, 89, 42-52