ANDUJAR, SEBASTIÁN; GUTIERREZ, LUCAS J; ENRIZ, RICARDO D; BALDONI, HÉCTOR A.

Structure, interface stability and hot-spots identification for RBD(SARS-CoV-2):hACE2 complex formation

MOLECULAR SIMULATION; Lugar: Londres; Año: 2021 p. 1443 - 1454

VETTORAZZI, MARCELA; INSUASTY, DANIEL; LIMA, SANTIAGO; GUTIÉRREZ, LUCAS; NOGUERAS, MANUEL; MARCHAL, ANTONIO; ABONIA, RODRIGO; ANDÚJAR, SEBASTIÁN; SPIEGEL, SARAH; COBO, JUSTO; ENRIZ, RICARDO D.

Design of new quinolin-2-one-pyrimidine hybrids as sphingosine kinases inhibitors

BIOORGANIC CHEMISTRY; Año: 2020 vol. 94

HUDCOVÁ, ANNA; KROUTIL, ALE?; KUBÍNOVÁ, RENATA; GARRO, ADRIANA D.; GUTIERREZ, LUCAS J.; ENRIZ, DANIEL; ORAVEC, MICHAL; CSÖLLEI, JOZEF

Arylaminopropanone Derivatives as Potential Cholinesterase Inhibitors: Synthesis, Docking Study and Biological Evaluation

MOLECULES; Año: 2020 vol. 25

LAMUT, ANDRA?; SKOK, ?IGA; BARAN?OKOVÁ, MICHAELA; GUTIERREZ, LUCAS J; CRUZ, CRISTINA D; TAMMELA, PÄIVI; DRASKOVITS, GÁBOR; SZILI, PETRA ÉVA; NYERGES, ÁKOS; PÁL, CSABA; MOLEK, PETER; BRATKOVI?, TOMA?; ILA?, JANEZ; ZIDAR, NACE; ZEGA, ANAMARIJA; ENRIZ, RICARDO D; KIKELJ, DANIJEL; TOMA?I?, TIHOMIR

Second-generation 4,5,6,7-tetrahydrobenzo[ d ]thiazoles as novel DNA gyrase inhibitors

Future Medicinal Chemistry; Año: 2020 vol. 12 p. 277 - 297

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; Año: 2020

CAVALLARO VALERIA; ANA PAULA MURRAY; PUNGITORE CARLOS R.; GUTIERREZ, LUCAS J

Aporphinoid Alkaloids Derivatives as Selective Cholinesterases Inhibitors: Biological Evaluation and Docking Study

Molecular Informatics; Año: 2020 vol. 39

MUÑOZ, MARCOS D.; GUTIERREZ, LUCAS J.; DELIGNAT, SANDRINE; RUSSICK, JULES; GOMEZ MEJIBA, SANDRA E.; LACROIX-DESMAZES, SEBASTIEN; ENRIZ, RICARDO D.; RAMIREZ, DARIO C.

The nitrone spin trap 5,5‑dimethyl‑1‑pyrroline N‑oxide binds to toll-like receptor-2-TIR-BB-loop domain and dampens downstream inflammatory signaling

BIOCHIMICA ET BIOPHYSICA ACTA. MOLECULAR BASIS OF DISEASE; Año: 2019 vol. 1865 p. 1152 - 1159

VETTORAZZI, MARCELA; MENÉNDEZ, CINTIA; GUTIÉRREZ, LUCAS; ANDUJAR, SEBASTIÁN; APPIGNANESI, GUSTAVO; ENRIZ, RICARDO D.

Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis

J. COMPUT. AIDED MOL. RESIGN; Año: 2018 vol. 32 p. 781 - 791

BRUNA-HAUPT, EZEQUIEL; GARRO, HUGO A.; GUTIÉRREZ, LUCAS; PUNGITORE, CARLOS R.

Collection of alkenylcoumarin derivatives as Taq DNA polymerase inhibitors: SAR and in silico simulations

MEDICINAL CHEMISTRY RESEARCH; Año: 2018 vol. 27 p. 1432 - 1442

GUTIÉRREZ, LUCAS J.; PARRAVICINI, OSCAR; SÁNCHEZ, EMILSE; RODRÍGUEZ, RICAURTE; COBO, JUSTO; ENRIZ, RICARDO D.

New substituted aminopyrimidine derivatives as BACE1 inhibitors: in silico design, synthesis and biological assays

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Año: 2018 vol. 37 p. 229 - 246

PARRAVICINI, OSCAR; BOGADO, M. LUCRECIA; ROJAS, SEBASTIÁN; ANGELINA, EMILIO L.; ANDUJAR, SEBASTIÁN A.; GUTIERREZ, LUCAS J.; CABEDO, NURIA; SANZ, M. JESÚS; LÓPEZ-GRESA, M. PILAR; CORTES, DIEGO; ENRIZ, RICARDO D.

Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor

JOURNAL OF MOLECULAR MODELING - (Print); Año: 2017 vol. 23

TOSSO, RODRIGO D.; VETTORAZZI, MARCELA; ANDUJAR, SEBASTIAN A.; GUTIERREZ, LUCAS J.; GARRO, JUAN C.; SUVIRE, FERNANDO D.; ENRIZ, RICARDO D.; ANGELINA, EMILIO; RODRÍGUEZ, RICAURTE; NOGUERAS, MANUEL; COBO, JUSTO

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; Año: 2017 vol. 1134 p. 464 - 474

GUTIERREZ LUCAS J.; ANGELINA EMILIO; PERUCHENA NELIDA; BALDONI, HÉCTOR A.; ENRIZ, RICARDO D.

New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design

Journal of Biomolecular Structure and Dynamics; Año: 2017 vol. 35 p. 413 - 426

BARRERA EXEQUIEL; GUTIERREZ LUCAS JOEL; ANDUJAR SEBASTIAN; ANGELINA EMILIO; RODRIGUES, ANA MARÍA; ENRIZ, RICARDO D.

Pentameric Models as Alternative Molecular Targets for the Design of New Antiaggregant Agents

CURRENT PROTEIN AND PEPTIDE SCIENCE; Lugar: Oak Park; Año: 2016 vol. 17 p. 156 - 168

BARRERA EXEQUIEL; GUTIERREZ LUCAS JOEL; SALCEDO, RODRIGO; GARIBOTO FRANCISCO; ANDUJAR SEBASTIAN; ENRIZ, RICARDO D.; RODRIGUES, ANA MARÍA

Conformational transition of Ab 42 inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis

Computational and Theoretical Chemistry; Año: 2016 vol. 1080 p. 56 - 65

PARRAGA JAVIER; ANDUJAR SEBASTIAN; ROJAS SEBASTIAN; GUTIERREZ LUCAS JOEL; SANZ JESÚS ; ENRIZ, RICARDO D.; CABEDO NURIA ; CORTES DIEGO

Dopaminergic isoquinolines with hexahydrocyclopenta[ij]- isoquinolines as D2-like selective ligands

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Lugar: Paris; Año: 2016 vol. 122 p. 27 - 42

GUTIERREZ LUCAS J.; BARRERA EXEQUIEL; PERUCHENA NELIDA; ENRIZ, RICARDO D.

A QM/MM study of the molecular recognition site of bapineuzumab toward the amyloid-β peptide isoforms

MOLECULAR SIMULATION; Año: 2016 vol. 42 p. 196 - 207

ESTEBAN VEGA-HISSI; TOSSO RODRIGO; ENRIZ, RICARDO D.; GUTIÉRREZ LUCAS J.

Molecular insight into the interaction mechanisms of inhibitors (R)-1t and (S)-1m with BACE1 protease: QM/MM Investigations

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

GUTIÉRREZ LUCAS J.; ANDUJAR SEBASTIAN; ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.

Structural and functional insights into the anti-BACE1 Fab fragment that recognizes the BACE1 exosite

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Año: 2014 vol. 32 p. 1421 - 1433

TOSSO RODRIGO; ANDUJAR SEBASTIAN; GUTIÉRREZ LUCAS J.; ANGELINA EMILIO; RODRIGUEZ RICAURTE; NOGUERAS MANUEL; BALDONI, HÉCTOR A.; SUVIRE FERNANDO; COBO JUSTO; ENRIZ, RICARDO D.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2013 vol. 53 p. 2018 - 2032

GUTIÉRREZ LUCAS J.; MASCOTTI MARIA L.; MARCELA KURINA SANZ; PUNGITORE CARLOS R.; ENRIZ, RICARDO D.; GIANNINI FERNANDO G.

Cinnamic Acid Derivatives acting against Aspergillus fungi. Taq poly- merase I a potential molecular target

NATURAL PRODUCT COMMUNICATIONS; Lugar: Westerville, Ohio; Año: 2012 vol. 12 p. 1639 - 1664

LUCAS J. GUTIERREZ; ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.

Structural and Thermodynamic Characteristics of the Exosite Binding Pocket on the Human BACE1: A Molecular Modeling Approach

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2010 vol. 114 p. 10261 - 10269

GUTIÉRREZ, LUCAS J.; ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.

Conformational and electronic study of cis-peptides (non-proline residues) ocurring in natural proteins

JOURNAL OF MOLECULAR STRUCTURE; Año: 2009 vol. 934 p. 103 - 111