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 Cita (Scopus)

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.

Idioma originalEnglish
Páginas (desde-hasta)1328-1338
Número de páginas11
PublicaciónBeilstein Journal of Nanotechnology
Volumen9
N.º1
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

ASJC Scopus subject areas

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

Citar esto

Matus, María Francisca ; Ludueña, Martín ; Vilos, Cristian ; Palomo, Iván ; Mariscal, Marcelo M. / Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules. En: Beilstein Journal of Nanotechnology. 2018 ; Vol. 9, N.º 1. pp. 1328-1338.
@article{e154045eab654f7d9ca9b2a85a33f5f2,
title = "Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules",
abstract = "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.",
keywords = "Drug delivery, PEGylated nanoparticle, PLA, Polymeric nanoparticle, Reactive force field",
author = "Matus, {Mar{\'i}a Francisca} and Mart{\'i}n Ludue{\~n}a and Cristian Vilos and Iv{\'a}n Palomo and Mariscal, {Marcelo M.}",
year = "2018",
month = "1",
day = "1",
doi = "10.3762/bjnano.9.126",
language = "English",
volume = "9",
pages = "1328--1338",
journal = "Beilstein Journal of Nanotechnology",
issn = "2190-4286",
publisher = "Beilstein-Institut Zur Forderung der Chemischen Wissenschaften",
number = "1",

}

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

TY - JOUR

T1 - Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

AU - Matus, María Francisca

AU - Ludueña, Martín

AU - Vilos, Cristian

AU - Palomo, Iván

AU - Mariscal, Marcelo M.

PY - 2018/1/1

Y1 - 2018/1/1

N2 - 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.

AB - 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.

KW - Drug delivery

KW - PEGylated nanoparticle

KW - PLA

KW - Polymeric nanoparticle

KW - Reactive force field

UR - http://www.scopus.com/inward/record.url?scp=85046685162&partnerID=8YFLogxK

U2 - 10.3762/bjnano.9.126

DO - 10.3762/bjnano.9.126

M3 - Article

AN - SCOPUS:85046685162

VL - 9

SP - 1328

EP - 1338

JO - Beilstein Journal of Nanotechnology

JF - Beilstein Journal of Nanotechnology

SN - 2190-4286

IS - 1

ER -