A Comparative DFT Investigation of the Adsorption of Temozolomide Anticancer Drug over Beryllium Oxide and Boron Nitride Nanocarriers
ACS Omega,
Год журнала:
2024,
Номер
9(23), С. 25203 - 25214
Опубликована: Май 30, 2024
Herein,
attempts
were
made
to
explore
the
adsorption
prospective
of
beryllium
oxide
(Be12O12)
and
boron
nitride
(B12N12)
nanocarriers
toward
temozolomide
(TMZ)
anticancer
drug.
A
systematic
investigation
TMZ
over
was
performed
by
using
quantum
chemical
density
functional
theory
(DFT).
The
favorability
Be12O12
B12N12
loading
investigated
through
A↔D
configurations.
Substantial
energetic
features
proposed
configurations
confirmed
negative
(Eads)
energy
values
up
−30.47
−26.94
kcal/mol
for
TMZ•••Be12O12
•••B12N12
complexes
within
configuration
A,
respectively.
As
per
SAPT
results,
dominant
contribution
beyond
studied
adsorptions
found
electrostatic
forces
(Eelst
=
−100.21
−63.60
TMZ•••B12N12
•••Be12O12
respectively).
a
result
adsorption,
changes
in
molecular
orbitals
followed
alterations
global
reactivity
descriptors
observed.
Various
intermolecular
interactions
assessed
QTAIM
analysis.
Notably,
favorable
process
also
observed
under
effect
water
with
(Eadssolvent)
reaching
−28.05
−22.26
drug
efficiency
further
examined
analyzing
IR
Raman
spectra.
From
sustained
delivery
point
view,
release
pattern
from
nanocarrier
surface
recovery
time
calculations.
Additionally,
significant
role
doping
heavy
atoms
(i.e.,
MgBe11O12
AlB11N12)
on
compared
pure
analogs
B12N12).
obtained
data
thermodynamic
calculations
highlighted
that
doped
spontaneous
exothermic.
emerging
findings
provide
theoretical
base
future
works
related
applications
process,
especially
Язык: Английский
Quantum Oncology
Quantum Reports,
Год журнала:
2025,
Номер
7(1), С. 9 - 9
Опубликована: Фев. 18, 2025
Quantum
core
technologies
(computing,
sensing,
imaging,
communication)
hold
immense
promise
for
revolutionizing
cancer
care.
This
paper
explores
their
distinct
capabilities
in
early-stage
diagnosis,
improved
clinical
workflows,
drug
discovery,
and
personalized
treatment.
By
overcoming
challenges
such
as
infrastructure
ethical
considerations,
these
processes
can
unlock
faster
diagnoses,
optimize
therapies,
enhance
patient
outcomes.
Язык: Английский
Site-specific drug delivery: Molecular insights into the pH-dependent dissociation of carbon dot-carnosine peptide conjugates via DFT studies
Journal of Molecular Liquids,
Год журнала:
2025,
Номер
unknown, С. 127186 - 127186
Опубликована: Фев. 1, 2025
Язык: Английский
Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study
Journal of Molecular Modeling,
Год журнала:
2025,
Номер
31(4)
Опубликована: Март 3, 2025
Язык: Английский
Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations
Structural Chemistry,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 13, 2025
Язык: Английский
DFT investigation on the application of a thiol-protected gold cluster Au12(SCH3)9+ toward adsorption of temozolomide
Journal of Molecular Liquids,
Год журнала:
2024,
Номер
406, С. 125124 - 125124
Опубликована: Май 25, 2024
Язык: Английский
DFT investigation of the adsorption and sensing ability of pure, Al and Ca-doped B12N12 nanocages toward thalidomide drug
Materials Science in Semiconductor Processing,
Год журнала:
2024,
Номер
185, С. 108980 - 108980
Опубликована: Окт. 5, 2024
Язык: Английский
Pristine and Si-doped fullerene-C24 as a novel nanosorbent for the adsorption and removal of primidone from wastewater: A DFT study
Diamond and Related Materials,
Год журнала:
2024,
Номер
unknown, С. 111915 - 111915
Опубликована: Дек. 1, 2024
Язык: Английский
Metal–Metalloid Modified C36 Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations
ACS Omega,
Год журнала:
2024,
Номер
9(50), С. 49786 - 49803
Опубликована: Дек. 2, 2024
Spurred
by
the
latest
developments
and
growing
utilization
of
zero-dimensional
(0D)
drug
delivery
sensors,
this
investigation
examines
possibilities
0D
C36
fullerene
for
detection
anticancer
chlormethine
(CHL),
overabundance
which
poses
a
significant
threat
to
living
organisms.
This
study
employs
density
functional
theory
ab
initio
molecular
dynamics
(AIMD)
simulations
evaluate
gain
insights
into
interaction
mechanisms
between
pristine
fullerene,
metal–metalloid
(MM)-modified
(with
Al,
Fe,
B),
CHL.
It
is
observed
that
in
gas
phase,
CHL
molecule
adsorbs
onto
fullerenes
following
order:
B–C36
>
Fe–C36
Al–C36
C36.
However,
when
considering
solvent
effect,
adsorption
energy
on
increases,
indicating
chemisorption
behavior.
implies
could
be
promising
candidate
applications,
particularly
drug.
In
contrast,
decreases
with
presence
solvent,
resulting
intermediate
physisorption.
Due
its
minimal
recovery
time,
excellent
sensing
response,
physisorption,
shorter
interatomic
distance
compared
fullerenes,
well-suited
as
sensor
AIMD
demonstrate
B–C36/CHL
Fe–C36/CHL
complexes
are
well-equilibrated
highly
stable
aqueous
phase
at
300
310
K
respectively,
no
evidence
bond
breakage
or
formation.
The
structural
stability
observed,
even
temperature
fluctuations,
indicates
electrostatic
interactions
robust
enough
maintain
cohesion
fragments.
Язык: Английский