DFT investigation of 5-fluorouracil tautomerism and non-covalent interactions with PLGA nanoparticles for enhanced drug delivery and sensing
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy,
Год журнала:
2025,
Номер
335, С. 125945 - 125945
Опубликована: Фев. 22, 2025
Язык: Английский
Anti-Inflammatory Properties of Allylic Sulfone Derivative: In Vitro and In Silico Investigations using DFT and Molecular Dynamics
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142429 - 142429
Опубликована: Апрель 1, 2025
Язык: Английский
A theoretical study on the solvent effects on adsorption behavior of naproxen with PLGA nanoparticles
Journal of Molecular Liquids,
Год журнала:
2024,
Номер
407, С. 125065 - 125065
Опубликована: Май 20, 2024
Язык: Английский
Quantum Insights into Partially Molecular Imprinted Microspheres for Anticancer Therapeutics: Experimental and Theoretical Studies
ACS Biomaterials Science & Engineering,
Год журнала:
2024,
Номер
10(11), С. 7005 - 7017
Опубликована: Окт. 4, 2024
Drug
solubility
is
a
determining
factor
for
controlled
release,
and
solubility-dependent
release
kinetics
can
be
modified
by
changing
the
drug's
state
in
polymer
matrix
through
partial
molecular
imprinting
(PMI),
although
research
this
area
remains
limited.
This
novel
PMI
approach
creates
nanocavities
within
partially
retaining
molecule
trapping
drug.
Such
method
holds
promise
developing
advanced
biomaterial-based
drug
delivery
systems
anticancer
therapies.
In
study,
we
developed
microspheres
designed
utilizing
to
enhance
properties.
Poly(vinyl
alcohol)
(PVA)
were
imprinted
with
aspirin
(ASP)
create
gemcitabine
(GEM)
molecules,
inducing
polymorphic
shift
of
GEM
matrix.
enhanced
properties
enabling
control
over
crystallinity
rate.
The
PVA-ASP-GEM
complex
showed
zero-order
kinetics,
releasing
21.6%
48
h,
maintaining
steady
profile.
contrast,
nonimprinted
PVA-GEM
exhibited
first-order
faster
46.85%
same
period.
Quantum
insights
from
density
functional
theory
(DFT)
calculations
revealed
superior
stability
complex,
binding
free
energy
-56.03
kcal/mol,
compared
-29.07
kcal/mol
PVA-GEM.
Molecular
dynamics
(MD)
simulations
demonstrated
that
ASP's
presence
created
restricted
GEM's
movement,
further
contributing
release.
Experimental
validation
differential
scanning
calorimetry
(DSC),
thermogravimetric
analysis
(TGA),
X-ray
diffraction
(XRD),
Raman
spectroscopy
confirmed
transitions
complex.
PMI-based
offers
promising
modulating
improving
therapeutics,
paving
way
innovative
systems.
Язык: Английский
In Situ Electrospun Thermochromic Menthol-Loaded Fibrous Membranes for Monitoring Body Temperature Indicator
ACS Applied Polymer Materials,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 7, 2024
This
study
aimed
to
develop
a
smart
body
temperature
indicator
membrane
using
poly(vinyl
butyral)
(PVB)
nanofibers
evaluate
individuals
with
fever
higher
than
38
°C.
Skin
surface
temperatures
above
°C
were
visibly
monitored
as
the
color
of
changed
from
blue
white,
facilitated
by
integration
thermochromic
microcapsules
into
polymer.
The
reversible
change
in
was
verified
be
rapid
and
perceivable
during
three-cycle
tests.
optimal
polymeric
spinning
solution
prepared
mixing
12%
PVB
(w/w),
4%
poly(vinylpyrrolidone)
(PVP,
w/w),
2%
powder
menthol
(w/w).
release
rate
fibers
accelerated
response
wettability
skin
caused
sweating
at
temperatures,
providing
cooling
effect
for
patients
fever.
To
address
complexity
inconvenience
traditional
electrospinning,
portable
handheld
device
used
multifunctional
via
an
situ
electrospinning
process.
morphology
properties
as-spun
characterized.
In
vitro
vivo
experiments
demonstrated
remarkable
antibacterial
effects
against
Escherichia
coli
Staphylococcus
aureus
excellent
biocompatibility.
Western
blot
experiments,
immunofluorescence
labeling
assays,
molecular
docking
algorithms
confirmed
anti-inflammatory
comparing
expression
TRPM8
TNF-α.
Overall,
obtained
nanofibrous
membranes
have
potential
future
clinical
treatments.
Язык: Английский