Publications (11) Javier García Marin publications

2023

  1. Computational Simulations of Glycan Recognition by Lectins and Other Carbohydrate Binding Proteins

    Comprehensive Computational Chemistry, First Edition: Volume 1-4 (Elsevier), pp. V3-921-V3-941

  2. Molecular dynamics simulations reveal the impact of NUDT15 R139C and R139H variants in structural conformation and dynamics

    Journal of Biomolecular Structure and Dynamics, Vol. 41, Núm. 24, pp. 14812-14821

2022

  1. Descifrando el mecanismo de inhibición de una pseudoquinasa: la quinasa ligada a integrinas y el cpd22

    Anales de la Real Academia Nacional de Farmacia, Vol. 88, Núm. 2, pp. 131-148

  2. Insight into the mechanism of molecular recognition between human Integrin-Linked Kinase and Cpd22 and its implication at atomic level

    Journal of Computer-Aided Molecular Design, Vol. 36, Núm. 8, pp. 575-589

  3. Pyridazino-pyrrolo-quinoxalinium salts as highly potent and selective leishmanicidal agents targeting trypanothione reductase

    European Journal of Medicinal Chemistry, Vol. 227

2021

  1. A Computer-Driven Scaffold-Hopping Approach Generating New PTP1B Inhibitors from the Pyrrolo[1,2-a]quinoxaline Core

    ChemMedChem, Vol. 16, Núm. 18, pp. 2895-2906

  2. Pyrrolo[1,2-a]quinoxal-5-inium salts and 4,5-dihydropyrrolo[1,2-a]quinoxalines: Synthesis, activity and computational docking for protein tyrosine phosphatase 1B

    Bioorganic and Medicinal Chemistry, Vol. 44

  3. Tripeptides as Integrin-Linked Kinase Modulating Agents Based on a Protein-Protein Interaction with α-Parvin

    ACS Medicinal Chemistry Letters, Vol. 12, Núm. 11, pp. 1656-1662

2020

  1. Computational insight into the selective allosteric inhibition for PTP1B versus TCPTP: a molecular modelling study

    Journal of Biomolecular Structure and Dynamics, pp. 1-12

  2. Propuesta de un modelo computacional para el estudio de la selectividad de los inhibidores alostéricos de PTP1B

    Anales de la Real Academia Nacional de Farmacia, Vol. 86, Núm. 2, pp. 99-112

  3. Pyrrolo[1,2-a]quinoxalines: Insulin Mimetics that Exhibit Potent and Selective Inhibition against Protein Tyrosine Phosphatase 1B

    ChemMedChem, Vol. 15, Núm. 19, pp. 1788-1801