Deciphering the adsorption and sensing performance of Al24N24 and B24N24 nanoclusters as a drug delivery system for nitrosourea anticancer drug: A DFT insight
Surfaces and Interfaces,
Год журнала:
2024,
Номер
51, С. 104779 - 104779
Опубликована: Июль 20, 2024
Nanomaterials
for
drug
detection
are
crucial
in
pharmaceutical
research,
especially
cancer
therapy
applications
like
nitrosourea.
The
purpose
of
this
work
was
to
examine
the
sensitivity
Al24N24
and
B24N24
nanocages
nitrosourea
by
using
density
functional
theory
(DFT).
Different
analyses
were
performed
such
as
adsorption
energy
(Eads)
studies,
frontier
molecular
orbitals
(FMOs),
natural
bond
(NBO),
global
indices
reactivity,
UV-Vis
electrostatic
potential
(MEP),
non-covalent
interaction
(NCI),
quantum
atoms
molecules
(QTAIM)
sensor
mechanism.
on
shows
highest
values
energies
with
value
−59.239,
−55.986,
−51.019
kcal/mol
O/6m-AN,
plan/6m-AN,
plan/8m-AN
respectively.
On
other
hand,
complexes
show
fewer
notable
presence
plan/6m-BN,
O/4m-BN,
plan/8m-BN
that
have
−11.064,
−10.983,
−10.064
gap
decrease
from
4.120
eV
6.493
respectively
bare
nanocage
showing
these
cages
(NUr)
detection.
FMOs
studies
reveal
among
all
designed
lowest
is
present
O/4m-AN
having
a
2.913
eV.
Moreover,
reactivity
suggest
increase
softness
0.2427
0.3433
O/4m-AN.
Similarly,
also
increases
0.1540
cage
0.3012
O/B-BN.
Sensitivities
NUr
O/B-BN,
plan/6m-BN
0.896,
0.870,
0.834
0.815
recovery
time
BN
very
short
7.53
×
10-12
s
O/N-BN.
Topological
analysis
predict
nature
between
AN
nanocages.
electrical
conductivity
increased
after
process.
4.41
1012
S/m
due
low
2.91
mechanism
reflects
high
narrow
gaps.
Thus,
could
be
fine
candidate
delivery
vehicle
treat
cancer.
Язык: Английский
Theoretical insights into the optoelectronic properties of (1,1′-biphenyl-1-H-imidazol-2-yl)methanone derivatives: DFT, CDFT and TD-DFT analysis
Computational and Theoretical Chemistry,
Год журнала:
2025,
Номер
unknown, С. 115229 - 115229
Опубликована: Апрель 1, 2025
Язык: Английский
Synthesis, characterization and geometrical optimization of azo dyes derived from the substituted pyrazole and benzothiazole amines coupled with 3-N, N-diethyl amino phenol
R B Shakuntala,
J. Keshavayya,
Hareesha Nagarajappa
и другие.
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142802 - 142802
Опубликована: Май 1, 2025
Язык: Английский
Quantum Chemical Analysis of Porphyrin-Based Sensors: Adsorption and Sensing Capabilities of Pure, Protonated, and Metallic Porphyrins Insights into Volatile Organic Compounds (VOCs)
Materials Today Communications,
Год журнала:
2024,
Номер
41, С. 110989 - 110989
Опубликована: Ноя. 14, 2024
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