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Second generation of pyrimidin-quinolone hybrids obtained from virtual screening acting as sphingosine kinase 1 inhibitors and potential anticancer agents

BIOORGANIC CHEMISTRY; Año: 2024 vol. 144

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The anti-snake activity of Nectandra angustifolia flavonoids on phospholipase A2: In vitro and in silico evaluation

JOURNAL OF ETHNOPHARMACOLOGY; Año: 2023 vol. 302

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Targeting Protein Pockets with Halogen Bonds: The Role of the Halogen Environment

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2022

TOSSO, RODRIGO D.; ZARYCZ, NATALIA; SCHIEL, M. AYELÉN; GOICOECHEA, MORO L.; BALDONI, HECTOR A.; ANGELINA EMILIO L; 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; Lugar: New York; Año: 2022

SGARIGLIA, MELINA A; GARIBOTTO, FRANCISCO M.; SOBERON, JOSE R; ANGELINA EMILIO L; ANDUJAR, SEBASTIAN A.; VATTUONE MARTA A

Study of polyphenolics from Caesalpinia paraguariensis as alpha-glucosidase inhibitors: kinetics and structure-activity relationship

NEW JOURNAL OF CHEMISTRY; Lugar: CAMBRIDGE; Año: 2022

PARRAVICINI, OSCAR; ANGELINA, EMILIO; SPINELLI, ROQUE; GARIBOTTO, FRANCISCO; SIANO, ALVARO S. ; CABEDO, NURIA; CORTES, DIEGO; ENRIZ, RICARDO DANIEL

Design, Synthesis, Biological Evaluation, and Molecular Modeling of Substituted pyrrolo[2,1-a]isoquinolinones derivatives: Discovery of Potent Inhibitors of AChE and BChE

NEW JOURNAL OF CHEMISTRY; Lugar: CAMBRIDGE; Año: 2021

ZARYCZ, M. NATALIA C.; SCHIEL, M. AYELÉN; ANGELINA, EMILIO; ENRIZ, RICARDO D.

Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o -hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis

JOURNAL OF CHEMICAL PHYSICS; Año: 2021 vol. 155

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Hydroxynaphthalenecarboxamides and substituted piperazinylpropandiols, two new series of BRAF inhibitors. A theoretical and experimental study

BIOORGANIC CHEMISTRY; Año: 2020 vol. 103

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

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2020 vol. 41 p. 1898 - 1911

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Binding of acidic PLA2 Ba SPII RP4 from Bothrops alternatus snake venom to integrin αvβ3: An in silico study

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Searching new structural scaffolds for BRAF inhibitors. An integrative study using theoretical and experimental techniques

BIOORGANIC CHEMISTRY; Lugar: Amsterdam; Año: 2019 vol. 91

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Combining Charge Density Analysis with Machine Learning Tools to Investigate the Cruzain Inhibition Mechanism

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Flap-site Fragment Restores Back Wild-type Behaviour in Resistant form of HIV Protease

Molecular Informatics; Lugar: Weinheim; Año: 2018 vol. 37

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

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An integrative study to identify novel scaffolds for sphingosine kinase 1 inhibitors

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Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor

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

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Halogen Bonding in Biological Context: A Computational Study of D2 Dopamine Receptor

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY; Lugar: LOndres; Año: 2016 vol. 29 p. 645 - 655

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Pentameric models as alternative molecular targets for the design of new antiaggregant agents

CURRENT PROTEIN AND PEPTIDE SCIENCE; Lugar: Oak Park; Año: 2015

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

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS; Lugar: New York ; Año: 2015

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Physical meaning of the QTAIM topological parameters in hydrogen bonding

JOURNAL OF MOLECULAR MODELING - (Print); Lugar: Berlin; Año: 2014 vol. 20

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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

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3-Chlorotyramine Acting as Ligand of the D2 Dopamine Receptor. Molecular Modeling, Synthesis and D2 Receptor Affinity

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Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?

JOURNAL OF MOLECULAR MODELING - (Print); Lugar: Berlin; Año: 2013 vol. 19 p. 2097 - 2106

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2,3,9- and 2,3,11-Trisubstituted tetrahydroprotoberberines as D2 dopaminergic ligands

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Lugar: Paris; Año: 2013 vol. 68 p. 150 - 166

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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 vol. 53 p. 2018 - 2032

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On the strength of the halogen bonds: Mutual penetration, atomic quadrupole moment and Laplacian distribution of the charge density analyses

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2011 vol. 52 p. 99 - 112

ANGELINA, EMILIO LUIS; PERUCHENA, NÉLIDA MARIA

Strength and Nature of Hydrogen Bonding Interactions in Mono- and Di-Hydrated Formamide Complexes.

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VALLEJOS, MARGARITA M.; ANGELINA, EMILIO L.; PERUCHENA, NÉLIDA M.

Bifunctional Hydrogen Bonds in Monohydrated Cycloether Complexes

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EMILIO ANGELINA; MARGARITA VALLEJOS; NÉLIDA PERUCHENA

ENLACES DE HIDROGENO BIFUNCIONALES >O···H(H)O···H-C EN EL COMPLEJO TETRAHIDROFURANO-AGUA, UN ESTUDIO TEORICO

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