PLoS ONE,
Год журнала:
2024,
Номер
19(11), С. e0313885 - e0313885
Опубликована: Ноя. 22, 2024
The
study
of
the
interactions
between
biomolecules
and
nanostructures
is
quite
fascinating.
Herein,
adsorption
propensity
beryllium
oxide
(Be
12
O
)
nanocarrier
toward
nucleobases
(NBs)
was
investigated.
In
terms
DFT
calculations,
tendency
Be
NBs,
including
cytosine
(NB-C),
guanine
(NB-G),
adenine
(NB-A),
thymine
(NB-T),
uracil
(NB-U),
unveiled
through
various
configurations.
Geometrical,
electronic,
energetic
features
for
,
their
associated
complexes
were
thoroughly
evaluated
at
M06-2X/6-311+G**
level
theory.
potent
process
within
NBs∙∙∙Be
noticed
favorable
interaction
(
E
int
ads
energies
with
values
up
to
–53.04
–38.30
kcal/mol,
respectively.
Generally,
a
significant
observed
all
studied
complexes,
favorability
followed
order:
NB-C∙∙∙
>
NB-G∙∙∙
NB-A∙∙∙
NB-T∙∙∙
NB-U∙∙∙Be
complexes.
Out
most
found
NB-C∙∙∙Be
complex
configuration
A
=
kcal/mol).
energy
decomposition,
SAPT
analysis
revealed
electrostatic
elst
forces
be
dominant
–99.88
kcal/mol.
Analyzing
QTAIM
NCI,
attractive
intermolecular
affirmed.
From
negative
thermodynamic
parameters,
nature
considered
spontaneous
exothermic.
Regarding
density
state,
IR,
Raman
analyses,
occurrence
confirmed.
Noticeable
short
recovery
time
confirming
desorption
process.
findings
provided
fundamental
insights
into
potential
application
in
drug
gene
delivery
processes.
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
RSC Advances,
Год журнала:
2024,
Номер
14(43), С. 31756 - 31767
Опубликована: Янв. 1, 2024
The
adsorption
behavior
of
twelve
drug
molecules
(5-fluorouracil,
nitrosourea,
pyrazinamide,
sulfanilamide,
ethionamide,
6-thioguanine,
ciclopirox,
6-mercaptopurine,
isoniazid,
metformin,
4-aminopyridine,
and
cathinone)
on
B
RSC Advances,
Год журнала:
2024,
Номер
14(20), С. 13915 - 13925
Опубликована: Янв. 1, 2024
The
potentiality
of
the
aluminium
phosphide
(Al
12
P
)
nanocage
as
a
prospective
sensor
material
towards
methanol
(MeOH)
and
ethanol
(EtOH)
molecules
was
investigated
using
density
functional
theory
computations.
