Effect of the ratio of carboxyl group to ethylene oxide on performance of acrylic acid based copolymer scale inhibitors
Desalination and Water Treatment,
Год журнала:
2025,
Номер
unknown, С. 101035 - 101035
Опубликована: Фев. 1, 2025
Язык: Английский
DFT analysis of dimethyl fumarate interactions with B12N12 and B24 nanoclusters for enhanced anticancer drug delivery
Computational and Theoretical Chemistry,
Год журнала:
2025,
Номер
unknown, С. 115168 - 115168
Опубликована: Март 1, 2025
Язык: Английский
DFT study of (6,0) boron nitride nanotube as a drug delivery system for 5-fluorouracil and hydroxyurea
The European Physical Journal Plus,
Год журнала:
2025,
Номер
140(5)
Опубликована: Май 4, 2025
Язык: Английский
Computational investigation of sulfasalazine adsorption on BN and CSi nanocages: Insights into drug-nanocarrier interactions in aqueous environment
Computational and Theoretical Chemistry,
Год журнала:
2025,
Номер
unknown, С. 115279 - 115279
Опубликована: Май 1, 2025
Язык: Английский
Encapsulation of anticancer drugs into carbon nanotubes: Heuristic algorithm approach and mathematical model
PLoS ONE,
Год журнала:
2025,
Номер
20(5), С. e0321403 - e0321403
Опубликована: Май 20, 2025
This
research
combines
mathematical
derivation
and
optimization
techniques
to
investigate
the
non-covalent
encapsulation
of
chemotherapy
drugs
(fluorouracil,
proflavine,
methylene
blue,
doxorubicin)
within
carbon
nanotubes,
aiming
improve
targeted
drug
delivery
in
cancer
therapy.
We
derive
analytical
expression
for
interaction
energy
between
an
atom
infinite
cylinder,
utilize
U-NSGA-III
algorithm
optimize
system’s
by
varying
molecular
positions
tube
radius.
Optimal
radii
single-
dual-drug
encapsulations
are
determined.
Fixing
radius
at
10
Å
number
molecules,
we
observe
that
shortest
distance
from
drug’s
center
mass
wall
is
independent
encapsulated
depending
only
on
type.
Moreover,
equilibrium
configurations
exhibit
two
primary
patterns,
clustering
near
or
dispersion
around
circumference,
suggesting
potential
control
mechanisms
release
kinetics.
hybrid
approach,
integrating
computational
methods,
significantly
reduces
cost,
providing
a
foundation
studying
drug-nanocarrier
interactions,
ultimately
accelerating
development
more
effective
treatments.
Язык: Английский
Effect of Fe(II) and Fe(III) doping levels on the structural and binding mechanism of graphene oxide chitosan: Spectral analysis and density function theory calculation
International Journal of Biological Macromolecules,
Год журнала:
2025,
Номер
unknown, С. 144635 - 144635
Опубликована: Май 1, 2025
Язык: Английский
In Silico Detection and Conveyance Feasibility of Antifungal Prodrug Flucytosine on the Surface of Pristine and Germanium‐Doped SiC Nanosheet
Small Methods,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 26, 2024
Abstract
The
work
describes
a
novel
sensing
and
transportation
feasibility
of
the
well‐established
antifungal
drug
Flucytosine
(5‐FC)
using
2D
Silicon
carbide
(SiC)
Germanium‐doped
(Ge@SiC)
nanosheet
via
PBE
level
Density
functional
theory.
computational
study
revealed
that
molecules
adhere
to
SiC
Ge@SiC
sheets,
maintaining
their
structural
properties
through
physisorption
on
chemisorption
Ge@SiC.
charge
transfer
process
associated
with
adsorption
is
observed
by
Lowdin
analysis
both
sheets
are
identified
as
feasible
oxidation‐based
nanosensor
for
drug.
results
electronic
property
calculation
reduction
in
bandgap
48.2%
44.8%
respectively
drug,
highlighting
be
used
bandgap‐based
device.
Sensing
response
at
room
temperature
human
body
suggested
that,
sheet
has
an
excellent
selectivity
drug's
desorption
efficiency
from
carrier
analyzed
recovery
time
different
temperatures
frequencies,
suggesting
better
candidate.
Together,
highlights
potential
ability
contrast
existing
0‐D
nanostructures.
Язык: Английский