Publications (113) Publications in which a researcher has participated View referenced research data.

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2025

  1. A β-hydroxybutyrate shunt pathway generates anti-obesity ketone metabolites

    Cell, Vol. 188, Núm. 1, pp. 175-186.e20

  2. Biological evaluation as antimalarial of two families of biscationic compounds featuring two different sulphur linkers

    Bioorganic and Medicinal Chemistry Letters, Vol. 123

  3. Exploring Trisubstituted adenine derivatives as adenosine A1 receptor ligands with antagonist activity: Synthesis, biological evaluation and molecular modelling

    Bioorganic Chemistry, Vol. 159

  4. Molecular dynamics, docking and quantum calculations reveal conformational changes influenced by CYP271A amino acid mutations related to cerebrotendinous xanthomatosis

    Scientific Reports, Vol. 15, Núm. 1

  5. Phosphatidic acid phosphatase LPIN1 in phospholipid metabolism and stemness in hematopoiesis and AML

    HemaSphere, Vol. 9, Núm. 4

2024

  1. Daidzein and Equol: Ex Vivo and In Silico Approaches Targeting COX-2, iNOS, and the Canonical Inflammasome Signaling Pathway

    Pharmaceuticals, Vol. 17, Núm. 5

  2. Directing novel ChoKα1 inhibitors using MamC-mediated biomimetic magnetic nanoparticles: a way to improve specificity and efficiency

    Bioorganic Chemistry, Vol. 151

  3. Editorial: Use of computational tools for designing epigenetic drugs

    Frontiers in Drug Discovery

  4. Editorial: Use of computational tools for designing epigenetic drugs

    Frontiers in Drug Discovery, Vol. 4

  5. Inhibition of hepatic oxalate overproduction ameliorates metabolic dysfunction-associated steatohepatitis

    Nature Metabolism, Vol. 6, Núm. 10, pp. 1939-1962

  6. Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence-based structural bioinformatics and quantum mechanical calculations

    Proteins: Structure, Function and Bioinformatics, Vol. 92, Núm. 2, pp. 302-313

  7. New substituted benzoxazine derivatives as potent inducers of membrane permeability and cell death

    Bioorganic and Medicinal Chemistry, Vol. 111

  8. Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin

    Chemical Physics Impact, Vol. 8

  9. Synthesis, Solvent effects, Chemical reactivity, Molecular Docking and Molecular Dynamic Studies of Triazole derivative

    Journal of Molecular Structure, Vol. 1303

2023

  1. Cytotoxic evaluation of YSL-109 in a triple negative breast cancer cell line and toxicological evaluations

    Naunyn-Schmiedeberg's Archives of Pharmacology, Vol. 396, Núm. 6, pp. 1211-1222

  2. Design and simulation of a caprylic acid enzymatically modified phosphatidylcholine micelle using a coarse-grained molecular dynamics simulations approach

    Journal of Biomolecular Structure and Dynamics, Vol. 41, Núm. 23, pp. 13902-13913

  3. New amidine-benzenesulfonamides as iNOS inhibitors for the therapy of the triple negative breast cancer

    European Journal of Medicinal Chemistry, Vol. 248

2022

  1. An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

    Journal of Molecular Structure, Vol. 1258

  2. Bioactive imidamide-based compounds targeted against nitric oxide synthase

    Bioorganic Chemistry, Vol. 120

  3. Computational study of DMPC liposomes loaded with the N-(2-Hydroxyphenyl)-2-propylpentanamide (HO-AAVPA) and determination of its antiproliferative activity in vitro in NIH-3T3 cells

    Journal of Biomolecular Structure and Dynamics, Vol. 40, Núm. 21, pp. 11448-11459