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Trifluoromethylcinnamanilides – Effective dual inhibitors of Mycobacterium smegmatis and Plasmodium falciparum

BIOORGANIC CHEMISTRY; Lugar: Amsterdam; Año: 2025 vol. 154

SCHIEL, AYELÉN; TOSSO, RODRIGO D.; ANGELINA, EMILIO; GARCÍA, AINHOA; HENNUYER, NATHALIE; CORTES, DIEGO; CABEDO, NURIA; ENRIZ, RICARDO D.

N-Tosyl Hydrazone Benzopyran, a New Ligand of PPARα Obtained from Mapping the Conformational Space of Its Active Site

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2025 vol. 65 p. 298 - 311

GUTIERREZ, LUCAS; PEROLJA, PETER; TOSSO, RODRIGO D.; ZIDAR, NACE; KIKELJ, DANIJEL; ENRIZ, RICARDO D.

New ATP-competitive inhibitors of E. coli GyrB obtained from the mapping of the hydrophobic floor at the binding site: synthesis and biological evaluation

RSC Medicinal Chemistry; Año: 2024 vol. 15 p. 3759 - 3777

ZIDAR, NACE; EMANUEL COTMAN, ANDREJ; SINNIGE, WESSEL; BENEK, ONDREJ; BARANčOKOVA, MICHAELA; ZEGA, ANAMARIJA; PETERLIN MAIč, LUCIJA; TOMAIč, TIHOMIR ; ILA, JANEZ; HENDERSON, SARA; MUNDY, JULIA; MAXWELL, ANTHONY; STEVENSON, CLARE; LAWSON, DAVID; JAN STERK, GEERT; TOSSO, RODRIGO D.; GUTIERREZ, LUCAS ; ENRIZ, RICARDO D.; KIKELJ, DANIJEL

Exploring the interaction of N-(benzothiazol-2-yl)pyrrolamide DNA gyrase inhibitors with the GyrB ATP-binding site lipophilic floor: A medicinal chemistry and QTAIM study

BIOORGANIC & MEDICINAL CHEMISTRY.; Lugar: Amsterdam; Año: 2024 vol. 109

FUNES, MATÍAS; TOSSO, RODRIGO D.; MACHADO, NOELIA D. ; FERNÁNDEZ, MARIANA A.; GARRO, MARÍA F.; DÍAZ DÍAZ, DAVID; JUAN HIKAWCZUK, VIRGINA; ENRIZ, RICARDO D.

Antinociceptive effect of cyclic and linear diterpenoids as new atypical agonists of κ-opioid receptors obtained from four species of the Baccharis genus, and vehiculated in nanometric niosomes

Fitoterapia; Año: 2023 vol. 169

TOSSO, RODRIGO D.; ZARYCZ, M. NATALIA C.; SCHIEL, AYELÉN; GOICOECHEA MORO, LUISA; BALDONI, HÉCTOR A.; ANGELINA, EMILIO; ENRIZ, RICARDO D.

Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2022

GUTIÉRREZ, LUCAS J.; TOSSO, RODRIGO D.; ZARYCZ, M. NATALIA C.; ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.

Epitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies

MOLECULAR SIMULATION; Año: 2022 vol. 48 p. 1616 - 1626

EMAM, AYA M.; DAHAL, ACHYUT; SINGH, SITANSHU S.; TOSSO, RODRIGO D.; IBRAHIM, SAMY M.; EL-SADEK, MOHAMED; JOIS, SEETHARAMA D.; ENRIZ, RICARDO D.; KOTHAYER, HEND

Quinazoline-tethered hydrazone: A versatile scaffold toward dual anti-TB and EGFR inhibition activities in NSCLC

ARCHIV DER PHARMAZIE.; Año: 2021 vol. 354

TOSSO, RODRIGO D.; PARRAVICINI, OSCAR; ZARYCZ, NATALIA; ANGELINA, EMILIO; VETTORAZZI, MARCELA; PERUCHENA, NELIDA; ANDUJAR, SEBASTIAN; ENRIZ, RICARDO D.

Conformational and electronic study of dopamine interacting with the D2 dopamine receptor

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2020

ROJAS, SEBASTIÁN; PARRAVICINI, OSCAR; VETTORAZZI, MARCELA; TOSSO, RODRIGO D.; GARRO, ADRIANA; GUTIERREZ, LUCAS; ANDUJAR, SEBASTIAN; ENRIZ, RICARDO D.

Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Lugar: Paris; Año: 2020

AGUIRRE-PRANZONI, CELESTE; TOSSO, RODRIGO D.; BISOGNO, FABRICIO R.; KURINA-SANZ, MARCELA; ORDEN, ALEJANDRO A.

Preparation of chiral β-hydroxytriazoles in one-pot chemoenzymatic bioprocesses catalyzed by Rhodotorula mucilaginosa

PROCESS BIOCHEMISTRY - (Print); Año: 2019 vol. 79 p. 114 - 117

ENRIZ, RICARDO D.; TOSSO, RODRIGO D.; ANDÚJAR, SEBASTIÁN A.; CABEDO, NURIA; CORTÉS, DIEGO; NOGUERAS, MANUEL; COBO, JUSTO; VARGAS, DIDIER F.; TRILLERAS, JORGE

Indole-substituted 2,4-diamino-5,8-dihydropyrido[2,3-d]pyrimidines from one-pot process and evaluation of their ability to bind dopamine receptors

TETRAHEDRON; Año: 2018 vol. 74 p. 7047 - 7057

FUNES, MATÍAS; GARRO, MARÍA F.; TOSSO, RODRIGO D.; MARIA, ALEJANDRA O.; SAAD, JOSÉ R.; ENRIZ, RICARDO D.

Antinociceptive effect of neo-clerodane diterpenes obtained from Baccharis flabellata

FITOTERAPIA; Año: 2018 vol. 130 p. 94 - 99

TOSSO, RODRIGO DAVID; VETTORAZZI, MARCELA; ANDUJAR, SEBASTIAN; GUTIERREZ, LUCAS; GARRO, JUAN CEFERINO; ANGELINA, EMILIO; RODRÍGUEZ, RICAURTE; SUVIRE, FERNANDO DANIEL; NOGUERAS, MANUEL; COBO, JUSTO; ENRIZ, RICARDO DANIEL

The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors

JOURNAL OF MOLECULAR STRUCTURE; Lugar: Amsterdam; Año: 2017 vol. 1134 p. 464 - 474

VEGA-HISSI, ESTEBAN; TOSSO, RODRIGO DAVID; ENRIZ, RICARDO DANIEL; GUTIERREZ, LUCAS

Molecular Insight into the Interaction Mechanisms of Amino-2H-Imidazole Derivatives With BACE1 Protease: A QM/MM and QTAIM Study

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Lugar: New York; Año: 2015 vol. 115 p. 389 - 397

ANGELINA, EMILIO; ANDUJAR, SEBASTIAN; TOSSO, RODRIGO DAVID; ENRIZ, RICARDO DANIEL; PERUCHENA, NELIDA

Non-covalent interactions in receptor-ligand complexes. A study based on the electron charge density

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY; Lugar: Londres; Año: 2014 vol. 27 p. 128 - 134

TOSSO, RODRIGO DAVID; ANDUJAR, SEBASTIAN; GUTIERREZ, LUCAS ; ANGELINA, EMILIO; RODRÍGUEZ, RICAURTE; NOGUERAS, MANUEL; BALDONI, HÉCTOR; SUVIRE, FERNANDO DANIEL; COBO, JUSTO; ENRIZ, RICARDO DANIEL

Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2013 p. 2018 - 2032

ANDUJAR, SEBASTIAN; TOSSO, RODRIGO DAVID; SUVIRE, FERNANDO DANIEL; ANGELINA, EMILIO; PERUCHENA, NELIDA; CABEDO, NURIA; CORTES, DIEGO; ENRIZ, RICARDO DANIEL

Searching the "Biologically Relevant" Conformation of Dopamine: A Computational Approach

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2012 vol. 52 p. 99 - 112

TOSSO, RODRIGO DAVID; ZAMORA, MIGUEL ANGEL; SUVIRE, FERNANDO DANIEL; ENRIZ, RICARDO DANIEL

Ab Initio and DFT Study of the conformational Energy Hypersurface of cyclic Gly-Gly-Gly

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2009 vol. 113 p. 10818 - 10825