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Molecular Insights into the Loading and Dynamics of Doxorubicin on PEGylated Graphene Oxide Nanocarriers
dataset
posted on 2020-02-24, 21:43 authored by Mina Mahdavi, Ali Fattahi, Emad Tajkhorshid, Sasan NouranianMolecular dynamics
(MD) simulations were performed to investigate
the loading and dynamics of doxorubicin (DOX) anticancer drug on graphene
oxide (GO) and poly(ethylene glycol) (PEG) decorated GO (PEGGO) nanocarriers
in an aqueous environment at human body temperature (310 K) and physiological
pH level of 7.4. Mechanisms of DOX adsorption on PEGGO as a function
of PEG chain length were revealed. Although the total DOX-nanocarrier
interaction energy was the same for the DOX/GO (control), DOX/Sh-PEGGO
(short PEG chains consisting of 15 repeat units), and DOX/L-PEGGO
(long PEG chains consisting of 30 repeat units) within the margin
of error, the PEG-DOX interactions increased with an increase in the
PEG chain length. At the same time, the PEG-DOX solvent-accessible
contact area almost doubled going from the short to long PEG chains.
PEGylation of the GO effectively causes an increase in the average
water density around the nanocarrier, which can act as a barrier,
leading to the DOX migration to the solvated PEG-free part of the
GO surface. This effect is more pronounced for shorter PEG chains.
The DOX-DOX solvent-accessible contact area is smaller in the DOX/GO
system, which means the drug molecules are less aggregated in this
system. However, the level of DOX aggregation is slightly higher for
the PEGGO systems. The computational results in this work shed light
on the fact that increasing the PEG chain length benefits DOX loading
on the nanocarrier, revealing an observation that is difficult to
acertain through experiments. Moreover, a detailed picture is provided
for the DOX adsorption and retention in PEGGO drug delivery systems,
which would enable the researchers to improve the drug’s circulation
time, as well as its delivery and targeting efficiency.