Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM/MM Molecular Dynamics Simulations and Machine Learning

Authors: Platero-Rochart, Daniel, Krivobokova, Tatyana, Gastegger, Michael, Reibnegger, Gilbert, Sánchez-Murcia, Pedro A.

Source: Journal of chemical information and modeling. 63(15):4623-4632

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633571802&indx=1&recIds=ETOCRN633571802

Exciton Localization on Ru-based Photosensitizers Induced by Binding to Lipid Membranes

Authors: Sánchez-Murcia, Pedro A., Nogueira, Juan José, González, Leticia

Source: J. Phys. Chem. Lett. 2018, 9, 4, 683-688

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2006.02503

Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity

Authors: de Lucio, Héctor, Revuelto, Alejandro, Carriles, Alejandra A., de Castro, Sonia, García-González, Sonia, García-Soriano, Juan Carlos, Alcón-Calderón, Mercedes, Sánchez-Murcia, Pedro A., Hermoso, Juan A., Gago, Federico, Camarasa, María-José, Jiménez-Ruiz, Antonio, Velázquez, Sonsoles

Source: In European Journal of Medicinal Chemistry 15 December 2022 244

Digging out the Molecular Connections between the Catalytic Mechanism of Human Lysosomal α‑Mannosidase and Its Pathophysiology.

Authors: Di Geronimo, Bruno, Mandl, Špela, Alonso-Gil, Santiago, Žagrović, Bojan, Reibnegger, Gilbert, Nusshold, Christoph, Sánchez-Murcia, Pedro A.

Source: Journal of Chemical Information & Modeling; 3/10/2025, Vol. 65 Issue 5, p2650-2659, 10p

FOXO transcription factors differ in their dynamics and intra/intermolecular interactions

Authors: Spreitzer, Emil, Alderson, T. Reid, Bourgeois, Benjamin, Eggenreich, Loretta, Habacher, Hermann, Bramerdorfer, Greta, Pritišanac, Iva, Sánchez-Murcia, Pedro A., Madl, Tobias

Source: In Current Research in Structural Biology 2022 4:118-133

Deciphering the Chemical Basis of Fluorescence of a Selenium‐Labeled Uracil Probe when Bound at the Bacterial Ribosomal A‐Site

Authors: Cardenas, Gustavo, Menger, Maximilian F. S. J., Ramos‐Berdullas, Nicolás, Sánchez‐Murcia, Pedro A.

Source: Chemistry. 27(15):4927-4931

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100116926372.0x000001&indx=1&recIds=ETOCvdc_100116926372.0x000001

The repertoire of iron superoxide dismutases from Leishmania infantum as targets in the search for therapeutic agents against leishmaniasis.

Authors: García-Soriano, Juan Carlos, de Lucio, Héctor, Elvira-Blázquez, Daniel, Alcón-Calderón, Mercedes, Sanz del Olmo, Natalia, Sánchez-Murcia, Pedro A., Ortega, Paula, de la Mata, Francisco Javier, Jiménez-Ruiz, Antonio

Source: Journal of Enzyme Inhibition & Medicinal Chemistry; Dec2024, Vol. 39 Issue 1, p1-15, 15p

Subject Terms: LEISHMANIA infantum, PARASITIC diseases, SUPEROXIDE dismutase, LEISHMANIASIS, DRUG target

Insights into the Biological Activity and Bio‐Interaction Properties of Nanoscale Imine‐Based 2D and 3D Covalent Organic Frameworks.

Authors: Ye, Hao¹, Franco, Carlos¹, carlos.franco@chem.ethz.ch, Aboouf, Mostafa A.^2,3, Thiersch, Markus², Sevim, Semih¹, Llacer‐Wintle, Joaquin¹, Veciana, Andrea¹, Llauradó‐Capdevila, Gemma⁴, Wang, Kaiyuan⁵, Chen, Xiang‐Zhong^6,7, Tang, Qiao¹, Matheu, Roc⁸, Wendel‐Garcia, Pedro D.⁹, Sánchez‐Murcia, Pedro A.¹⁰, Nelson, Bradley J.¹, Luo, Cong⁵, luocong@syphu.edu.cn, Puigmartí‐Luis, Josep^4,11, josep.puigmarti@ub.edu, Pané, Salvador¹, vidalp@ethz.ch

Source: Advanced Science; Nov2024, Vol. 11 Issue 44, p1-14, 14p

Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activityElectronic supplementary information (ESI) available. CCDC 1982975. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0cc01926g

Authors: Martínez-Camarena, Álvaro, Sánchez-Murcia, Pedro A., Blasco, Salvador, González, Leticia, García-España, Enrique

Source: Chemical communications. 56(54):7511-7514

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100117348871.0x000001&indx=1&recIds=ETOCvdc_100117348871.0x000001

Spiropyran Meets Guanine Quadruplexes: Isomerization Mechanism and DNA Binding Modes of Quinolizidine‐Substituted Spiropyran Probes

Authors: Avagliano, Davide, Sánchez‐Murcia, Pedro A., González, Leticia

Source: Chemistry. 26(57):13039-13045

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100108167453.0x000001&indx=1&recIds=ETOCvdc_100108167453.0x000001

A Supramolecular Stabilizer of the 14‐3‐3ζ/ERα Protein‐Protein Interaction with a Synergistic Mode of Action

Authors: Gigante, Alba, Sijbesma, Eline, Sánchez‐Murcia, Pedro A., Hu, Xiaoyu, Bier, David, Bäcker, Sandra, Knauer, Shirley, Gago, Federico, Ottmann, Christian, Schmuck, Carsten

Source: Angewandte Chemie international edition. 59(13):5284-5287

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100102875908.0x000001&indx=1&recIds=ETOCvdc_100102875908.0x000001

Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizersElectronic supplementary information (ESI) available: Further computational details and additional tables. See DOI: 10.1039/d0sc01684e

Authors: Sánchez-Murcia, Pedro A., Nogueira, Juan J., Plasser, Felix, González, Leticia

Source: Chemical science. 11(29):7685-7693

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100110071952.0x000001&indx=1&recIds=ETOCvdc_100110071952.0x000001

Design, synthesis and structure-activity relationship (SAR) studies of an unusual class of non-cationic fatty amine-tripeptide conjugates as novel synthetic antimicrobial agents.

Authors: Hernández-Ortiz, Noelia, Sánchez-Murcia, Pedro A., Gil-Campillo, Celia, Domenech, Mirian, Lucena-Agell, Daniel, Hortigüela, Rafael, Velázquez, Sonsoles, José Camarasa, María, Bustamante, Noemí, de Castro, Sonia, Menéndez, Margarita

Source: Frontiers in Pharmacology; 2024, p1-24, 24p

Subject Terms: STREPTOCOCCUS pyogenes, STRUCTURE-activity relationships, MEMBRANE lipids, ELECTROSTATIC interaction, POLYSACCHARIDES, STREPTOCOCCUS pneumoniae

Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability

Authors: Ruiz-Santaquiteria, Marta, de Castro, Sonia, Toro, Miguel A., de Lucio, Héctor, Gutiérrez, Kilian Jesús, Sánchez-Murcia, Pedro A., Jiménez, María Ángeles, Gago, Federico, Jiménez-Ruiz, Antonio, Camarasa, María-José, Velázquez, Sonsoles

Source: In European Journal of Medicinal Chemistry 10 April 2018 149:238-247

Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule

Authors: Sánchez-Murcia, Pedro A., Mills, Alberto, Cortés-Cabrera, Álvaro, Gago, Federico

Source: Journal of computer-aided molecular design. 33(7):627-644

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100104192973.0x000001&indx=1&recIds=ETOCvdc_100104192973.0x000001

Reaction mechanism of nucleoside 2′-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediateDedicated to the memory of Prof. Dr Ángel Vidal.Electronic supplementary information (ESI) available. See DOI: 10.1039/c9ob01315f

Authors: del Arco, Jon, Perona, Almudena, González, Leticia, Fernández-Lucas, Jesús, Gago, Federico, Sánchez-Murcia, Pedro A.

Source: Organic & biomolecular chemistry. 17(34):7891-7899

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100087436041.0x000001&indx=1&recIds=ETOCvdc_100087436041.0x000001

Directional and regioselective hole injection of spiropyran photoswitches intercalated into A/T-duplex DNAElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp03398j

Authors: Avagliano, Davide, Sánchez-Murcia, Pedro A., González, Leticia

Source: Physical chemistry chemical physics. 21(32):17971-17977

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100086696767.0x000001&indx=1&recIds=ETOCvdc_100086696767.0x000001

Identification of NEK3 and MOK as novel targets for lithium

Authors: Bravo, Ana, Lucio, Héctor, Sánchez‐Murcia, Pedro A., Jiménez‐Ruiz, Antonio, Petrone, Paula M., Gago, Federico, Cortés Cabrera, Alvaro

Source: Chemical biology & drug design. 93(5):965-969

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100083696777.0x000001&indx=1&recIds=ETOCvdc_100083696777.0x000001

DNA-binding mechanism of spiropyran photoswitches: the role of electrostaticsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07508e

Authors: Avagliano, Davide, Sánchez-Murcia, Pedro A., González, Leticia

Source: Physical chemistry chemical physics. 21(17):8614-8618

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100080325334.0x000001&indx=1&recIds=ETOCvdc_100080325334.0x000001

Arginine mimetic appended peptide-based probes for fluorescence turn-on detection of 14-3-3 proteinsElectronic supplementary information (ESI) available: Synthetic procedures and molecule characterization data, fluorescence experiments, computational studies as well as cytotoxicity assay. See DOI: 10.1039/C9OB00620F

Authors: MaityThese authors contributed equally., Debabrata, Gigante, Alba, Sánchez-Murcia, Pedro A., Sijbesma, Eline, Li, Mao, Bier, David, Mosel, Stefanie, Knauer, Shirley, Ottmann, Christian, Schmuck, Carsten

Source: Organic & biomolecular chemistry. 17(17):4359-4363

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100080331447.0x000001&indx=1&recIds=ETOCvdc_100080331447.0x000001