RSC Advances,
Год журнала:
2023,
Номер
13(48), С. 34078 - 34096
Опубликована: Янв. 1, 2023
This
study
employed
density
functional
theory
(DFT)
computational
techniques
at
the
ωB97XD/def2svp
level
of
to
comprehensively
explore
electronic
behavior
Fe-group
transition
metal
(Fe,
Ru,
Os)
coordination
Se-doped
graphitic
carbon
(Se@g-C3N4)
nanosystems
in
smart
delivery
zidovudine
(ZVD),
an
antiretroviral
drug.
The
HOMO-LUMO
results
interactions
show
a
general
reduction
energy
gap
values
across
all
complexes
following
order:
ZVD_Se@C3N4
<
ZVD_Ru_Se@C3N4
ZVD_Fe_Se@C3N4
ZVD_Os_Se@C3N4.
exhibits
smallest
post-interaction
band
3.783
eV,
while
ZVD_Os_Se@C3N4
presents
highest
5.438
eV.
Results
from
corrected
adsorption
(BSSE)
revealed
that
Os_Se@C3N4
and
Ru_Se@C3N4
demonstrated
more
negative
energies
-2.67
-2.701
respectively,
pointing
favorable
interaction
between
ZVD
these
systems,
thus
potentially
enhancing
drug
efficiency.
investigation
into
release
mechanism
adsorbents
involved
comprehensive
examination
dipole
moment
influence
pH,
shedding
light
on
controlled
ZVD.
Additionally,
investigating
decomposition
analysis
(EDA)
exhibited
same
total
-787.7
kJ
mol-1.
intriguing
similarity
their
levels
suggested
stability
was
governed
by
factors
beyond
reactivity,
possibly
due
intricate
orbital
interactions.
Furthermore,
analyzing
bond
dissociation
showed
systems
enthalpy
values,
indicating
were
exothermic
both
surface
levels,
suggesting
processes
emitted
heat,
contributing
surrounding
thermal
energy.
Chemical Physics Impact,
Год журнала:
2023,
Номер
7, С. 100275 - 100275
Опубликована: Июль 27, 2023
With
increasing
incidences
of
antifungal
resistance,
biofilm
formation,
and
its
predilection
for
vulnerable
populations,
Candida
albicans
have
been
reported
to
cause
a
wide
range
infections,
from
superficial
skin
irritations
life-threatening
systemic
diseases.
Therefore,
understanding
addressing
the
infections
associated
with
has
become
an
urgent
imperative
in
realm
global
healthcare.
As
result,
this
study
employed
DFT
calculations
at
DFT/ωB97XD/6–311++G
(2d,
2p)
level
optimize
geometric
properties
two
compounds:
(Z)-N'-(4-(4-bromophenyl)-3-(4-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide
(4-FBC)
(Z)-N'-(4-(4-bromophenyl)-3-(2-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide(2-FBC).
Significantly,
employing
spectral
analysis
techniques
such
as
FT-IR
NMR,
compounds
were
characterized
identified.
Additionally,
(4-FBC
2-FBC)
exhibited
comparable
reactivity
stability,
more
promising
potential
water
than
gas
phase.
The
Molecular
Electrostatic
Potential
(MESP)
density
States
(DOS)
shed
light
on
electrical
characteristics
intermolecular
interactions
occurring
during
chemical
processes.
Furthermore,
natural
bond
orbital
(NBO)
provided
insights
into
second-order
perturbation
energies
presence
intense
interactions,
evident
order
their
concentrated
interaction
thus:
4-FBC_gas
(668.34
kcal/mol)
>
4-FBC
_water
(563.98
2-FBC
_gas
(978.64
Kcal/mol)
2-FBC_water
(696.46
Kcal/mol).
pharmacokinetics
indicated
favorable
intestinal
absorption,
low
distribution,
cytotoxicity
profiles,
although
required
further
optimization
due
slower
clearance,
enzyme
immunotoxicity
concerns.
In
addition,
molecular
docking
revealed
robust
binding
affinities
significant
conventional
hydrogen
bonds.
optimal
positions
(best
pose)
complexes
determined
-8.7,
-8.4,
-8.3
kcal/mol,
-8.6,
-8.5,
respectively,
when
interacting
4YDE,
3DRA,
1EAG.
These
findings
provide
strong
evidence
supporting
pharmacological
suitability
effective
choices
inhibiting
treating
albicans.
Scientific Reports,
Год журнала:
2023,
Номер
13(1)
Опубликована: Июнь 28, 2023
Owing
to
the
fact
that
use
of
2,2-dichlorovinyldimethylphosphate
(DDVP)
as
an
agrochemical
has
become
a
matter
concern
due
its
persistence
and
potential
harm
environment
human
health.
Detecting
addressing
DDVP
contamination
is
crucial
protect
health
mitigate
ecological
impacts.
Hence,
this
study
focuses
on
harnessing
properties
fullerene
(C60)
carbon
materials,
known
for
their
biological
activities
high
importance,
develop
efficient
sensor
DDVP.
Additionally,
sensor's
performance
enhanced
by
doping
it
with
gallium
(Ga)
indium
(In)
metals
investigate
sensing
trapping
capabilities
molecules.
The
detection
carefully
examined
using
first-principles
density
functional
theory
(DFT)
at
Def2svp/B3LYP-GD3(BJ)
level
theory,
specifically
analyzing
adsorption
chlorine
(Cl)
oxygen
(O)
sites.
energies
Cl
site
were
determined
-
57.894
kJ/mol,
78.107
99.901
kJ/mol
Cl_DDVP@C60,
Cl_DDVP@Ga@C60,
Cl_DDVP@In@C60
interactions,
respectively.
At
O
site,
found
be
54.400
114.060
114.056
O_DDVP@C60,
O_DDVP@Ga@C60,
O_DDVP@In@C60,
energy
analysis
highlights
chemisorption
strength
between
surfaces
molecule
sites
adsorption,
indicating
exhibits
higher
energy,
which
more
favorable
according
thermodynamics
analysis.
Thermodynamic
parameters
(∆H
∆G)
obtained
from
suggest
considerable
stability
indicate
spontaneous
reaction
in
order
O_DDVP@Ga@C60
>
O_DDVP@In@C60
O_DDVP@C60.
These
findings
demonstrate
metal-decorated
adsorbed
biomolecule
offer
sensitivity
detecting
organophosphate
