Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

María Francisca Matus, Martín Ludueña, Cristian Vilos, Iván Palomo, Marcelo M. Mariscal

Resultado de la investigación: Article

  • 1 Citas

Resumen

Nanotherapeutics is a promising field for numerous diseases and represents the forefront of modern medicine. In the present work, full atomistic computer simulations were applied to study poly(lactic acid) (PLA) nanoparticles conjugated with polyethylene glycol (PEG). The formation of this complex system was simulated using the reactive polarizable force field (ReaxFF). A full picture of the morphology, charge and functional group distribution is given. We found that all terminal groups (carboxylic acid, methoxy and amino) are randomly distributed at the surface of the nanoparticles. The surface design of NPs requires that the charged groups must surround the surface region for an optimal functionalization/charge distribution, which is a key factor in determining physicochemical interactions with different biological molecules inside the organism. Another important point that was investigated was the encapsulation of drugs in these nanocarriers and the prediction of the polymer-drug interactions, which provided a better insight into structural features that could affect the effectiveness of drug loading. We employed blind docking to predict NP-drug affinity testing on an antiaggregant compound, cilostazol. The results suggest that the combination of molecular dynam ics ReaxFF simulations and blind docking techniques can be used as an explorative tool prior to experiments, which is useful for rational design of new drug delivery systems.

IdiomaEnglish
Páginas1328-1338
Número de páginas11
PublicaciónBeilstein Journal of Nanotechnology
Volumen9
Número de edición1
DOI
EstadoPublished - 1 ene 2018

Huella dactilar

lactic acid
Lactic acid
affinity
drugs
Nanoparticles
nanoparticles
Molecules
Drug interactions
Pharmaceutical Preparations
molecules
Charge distribution
Carboxylic Acids
Carboxylic acids
Encapsulation
Functional groups
Polyethylene glycols
Medicine
Large scale systems
Polymers
complex systems

Keywords

    ASJC Scopus subject areas

    • Materials Science(all)
    • Physics and Astronomy(all)
    • Electrical and Electronic Engineering

    Citar esto

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    Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules. / Matus, María Francisca; Ludueña, Martín; Vilos, Cristian; Palomo, Iván; Mariscal, Marcelo M.

    En: Beilstein Journal of Nanotechnology, Vol. 9, N.º 1, 01.01.2018, p. 1328-1338.

    Resultado de la investigación: Article

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    AU - Vilos, Cristian

    AU - Palomo, Iván

    AU - Mariscal, Marcelo M.

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