ACS Applied Bio Materials,
Journal Year:
2023,
Volume and Issue:
6(3), P. 1146 - 1160
Published: Feb. 21, 2023
In
view
of
the
research-substantiated
comparative
efficiency
nontoxic
and
bioavailable
nanomaterials
synergic
with
human
systems
for
drug
delivery,
this
work
was
aimed
at
studying
transition
metal
(Au,
Os,
Pt)-decorated
B12N12
nanocages
in
adsorption
fluorouracil
(5Fu),
an
antimetabolite-classed
anticarcinogen
administered
cancers
breast,
colon,
rectum,
cervix.
Three
different
metal-decorated
interacted
5Fu
oxygen
(O)
fluorine
(F)
sites,
resulting
six
adsorbent-adsorbate
whose
reactivity
sensitivity
were
investigated
using
density
functional
theory
computation
B3LYP/def2TZVP
level
special
emphasis
on
structural
geometry,
electronic,
topology
analysis
as
well
thermodynamic
properties
systems.
While
electronic
studies
predicted
Os@F
having
lowest
most
favorable
Egp
Ead
1.3306
eV
-11.9
kcal/mol,
respectively,
evaluation
showed
Pt@F
to
have
thermal
energy
(E),
heat
capacity
(Cp),
entropy
(ΔS)
values
negative
ΔH
ΔG
while
that
greatest
degree
chemisorption
magnitude
-204.5023
kcal/mol
observed
energies
ranging
from
-12.0
138.4
Au@F
lower
upper
borders.
The
quantum
atoms
molecules
results
show
had
noncovalent
interactions
a
certain
partial
covalency
but
none
covalent
interaction
corroborated
by
showing
interactions,
though
varying
degrees,
very
little
trace
steric
hindrance
or
electrostatic
interactions.
Overall,
study
notwithstanding
good
performance
adsorbent
considered,
potential
delivery
5Fu.
Results in Engineering,
Journal Year:
2023,
Volume and Issue:
17, P. 100924 - 100924
Published: Jan. 31, 2023
In
recent
years,
the
use
of
drugs-based
compounds
to
inhibit
mild
steel
corrosion
has
grown
significantly.
Clonazepam
stands
out
among
other
drug
based
employed
as
potential
inhibitors.
This
study
investigates
experimental
and
computational
properties
clonazepam
molecule
inhibitor
in
chloride
solution
using
weight
loss,
thermometric,
electrochemical
impedance
spectroscopy,
potentiodynamics
polarization,
surface
imaging,
Density
Functional
Theory,
molecular
dynamic
simulations.
The
findings
demonstrate
that
concentration
is
increased,
inhibition
efficiency
increases,
reaching
a
maximum
90.1%
for
89.2%
thermometric
investigations,
91.4%
85.1%
(potentiodynamics
polarization)
techniques
at
500
ppm.
functions
mixed-type
demonstrated
by
potentiodynamic
polarization
method.
adsorption
followed
Langmuir
isotherm.
barrier
layers
covering
it,
shown
characterization
studies
via
SEM
AFM.
highest
occupied
orbital
(EHOMO),
energy
lowest
unoccupied
(ELUMO),
gap
(ΔE),
chemical
hardness
(η),
softness
(σ),
dipole
moment
(μ)
electronegativity
(Ɛ)
were
all
evaluated
neutral
protonated
forms
respectively.
simulations
evidenced
near
flat
orientation
on
Fe
surface.
ACS Omega,
Journal Year:
2023,
Volume and Issue:
8(11), P. 9861 - 9872
Published: March 8, 2023
Theoretical
examination
of
hydroxyurea
adsorption
capabilities
toward
the
cyclodextrin
surface
for
proper
drug
delivery
systems
was
carried
out
utilizing
DFT
simulations.
The
study
aims
to
assess
efficacy
doped
(doped
with
boron,
nitrogen,
phosphorus,
and
sulfur
atoms)
in
increasing
its
stability
efficiency
intermolecular
interactions,
hence
facilitating
optimal
delivery.
energies
were
found
follow
a
decreasing
order
B@ACD-HU>N@ACD-HU>P@ACD-HU>S@ACD-HU
−0.046,
−0.0326,
−0.015,
0.944
kcal/mol,
respectively.
S@ACD-HU
complex,
unlike
previous
systems,
had
physical
energy.
N@ACD-HU
B@ACD-HU
complexes
shortest
bond
lengths
1.42
Å
(N122-C15)
1.54
(B126-C15),
HOMO
LUMO
values
also
high
identical
−6.367
−2.918
eV
(B@ACD-HU)
−6.278
−1.736
(N@ACD-HU),
respectively,
confirming
no
chemical
interaction.
has
largest
energy
gap
4.54
eV.
For
QTAIM
analysis
plots,
maximum
electron
density
ellipticity
index
detected
B@ACD-HU,
0.600
au
(H70-N129)
0.8685
(H70-N129),
but
exhibited
Laplacian
0.7524
a.u
(H133-N122).
fragments'
TDOS,
OPDOS,
PDOS
strong
interaction
greater
than
1,
they
different
Fermi
levels,
highest
value
−8.16
complex.
Finally,
NCI
revealed
that
noncovalent.
According
literature,
van
der
Waals
form
interactions
is
used
forces
cavities.
more
greenish
color
spatial
These
two
have
outperformed
other
resulting
efficient
They
negative
energies,
length,
HOMO/LUMO
gap,
stabilization
energy,
strongest
bonding
effect,
density,
index,
binds
together.
ACS Omega,
Journal Year:
2023,
Volume and Issue:
8(23), P. 20621 - 20633
Published: May 31, 2023
Atmospheric
pollutants
pose
a
high
risk
to
human
health,
and
therefore
it
is
necessary
capture
preferably
remove
them
from
ambient
air.
In
this
work,
we
investigate
the
intermolecular
interaction
between
such
as
CO,
CO2,
H2S,
NH3,
NO,
NO2,
SO2
gases
with
Zn24
Zn12O12
atomic
clusters,
using
density
functional
theory
(DFT)
at
meta-hybrid
TPSSh
LANl2Dz
basis
set.
The
adsorption
energy
of
these
gas
molecules
on
outer
surfaces
both
types
clusters
has
been
calculated
found
have
negative
value,
indicating
strong
molecular-cluster
interaction.
largest
observed
cluster.
general,
cluster
appears
be
more
effective
for
adsorbing
SO2,
NO
than
Zn12O12,
whereas
latter
preferable
NH3.
Frontier
molecular
orbital
(FMO)
analysis
showed
that
exhibits
higher
stability
upon
falling
within
chemisorption
range.
shows
characteristic
decrease
in
band
gap
suggesting
an
increase
electrical
conductivity.
Natural
bond
(NBO)
also
suggests
presence
interactions
gases.
This
was
recognized
noncovalent,
determined
by
noncovalent
(NCI)
quantum
atoms
(QTAIM)
analyses.
Overall,
our
results
suggest
are
good
candidate
species
promoting
and,
thus,
can
employed
different
materials
and/or
systems
enhancing
or
NO2.
