Publicacións en colaboración con investigadores/as de Universidade Do Porto (18)

2023

  1. Computational Modeling on Binding Interactions of Cyclodextrins with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications

    Current Topics in Medicinal Chemistry, Vol. 23, Núm. 1, pp. 62-75

2022

  1. Modeling and experimental validation of covalent immobilization of Trametes maxima laccase on glyoxyl and MANA-Sepharose CL 4B supports, for the use in bioconversion of residual colorants

    Biotechnology and Applied Biochemistry, Vol. 69, Núm. 2, pp. 479-491

2021

  1. Corrigendum to: Computational modeling of environmental co-exposure on oil-derived hydrocarbon overload by using substrate-specific transport protein (TODX) with graphene nanostructures (Current Topics in Medicinal Chemistry 2020, 20(25), 2308-2325)

    Current Topics in Medicinal Chemistry

  2. Exploring the conformational binding mechanism of fibrinogen induced by interactions with penicillin β-lactam antibiotic drugs

    Journal of Molecular Liquids, Vol. 324

  3. Nanomarker for Early Detection of Alzheimer’s Disease Combining Ab initio DFT Simulations and Molecular Docking Approach

    Biophysica, Vol. 1, Núm. 2, pp. 76-86

  4. New mechanistic insights on carbon nanotubes’ nanotoxicity using isolated submitochondrial particles, molecular docking, and nano-QSTR approaches

    Biology, Vol. 10, Núm. 3, pp. 1-22

  5. Unraveling the compositional and molecular features involved in lysozyme-benzothiazole derivative interactions

    Molecules, Vol. 26, Núm. 19

2020

  1. Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures

    Current topics in medicinal chemistry, Vol. 20, Núm. 25, pp. 2308-2325

  2. Computational modeling on mitochondrial channel nanotoxicity

    Nano Today, Vol. 34

  3. Mapping the underlying mechanisms of fibrinogen benzothiazole drug interactions using computational and experimental approaches

    International Journal of Biological Macromolecules, Vol. 163, pp. 730-744

  4. Targeting Beta-Blocker Drug-Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

    Molecules (Basel, Switzerland), Vol. 25, Núm. 22

2019

  1. Structural and energetic evolution of fibrinogen toward to the betablocker interactions

    International Journal of Biological Macromolecules, Vol. 137, pp. 405-419

2016

  1. Enabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity

    ACS Combinatorial Science, Vol. 18, Núm. 8, pp. 490-498

  2. First Multitarget Chemo-Bioinformatic Model to Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens

    Journal of Chemical Information and Modeling, Vol. 56, Núm. 3, pp. 588-598

2014

  1. Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

    Environment International, Vol. 73, pp. 288-294

  2. Computational tool for risk assessment of nanomaterials: Novel QSTR-perturbation model for simultaneous prediction of ecotoxicity and cytotoxicity of uncoated and coated nanoparticles under multiple experimental conditions

    Environmental Science and Technology, Vol. 48, Núm. 24, pp. 14686-14694

  3. Computer-aided nanotoxicology: Assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach

    Nanoscale, Vol. 6, Núm. 18, pp. 10623-10630

  4. Matrix trace operators: From spectral moments of molecular graphs and complex networks to perturbations in synthetic reactions, micelle nanoparticles, and drug ADME processes

    Current Drug Metabolism, Vol. 15, Núm. 4, pp. 470-488