Vietnam Journal of Chemistry,
Год журнала:
2023,
Номер
61(4), С. 470 - 483
Опубликована: Июль 21, 2023
Abstract
Efficient
determination
of
proteinogenic
amino
acid
is
great
relevance,
and
evaluating
the
intrinsic
interaction
this
interest
with
nanotubes
play
a
crucial
role
in
adsorption
sensing
mechanism,
determining
measurement
index.
As
such,
study
apparently
sought
to
examine
(proline)
on
bare
surfaces
carbon
boron
nitride,
nitride
doped
aluminum
element
nanotubes.
In
accordant
geometric
optimization,
different
dispersion
models:
PBE0,
ωB97XD,
M06‐2X,
B3LYP‐D3(GD3BJ)
were
used;
note
that
latter
used
only
wave
function
analysis
studies.
Studies
show
strongest
belongs
(BNAl
dop
NT),
similar
more
negative
energy
‐0.719,
‐1.393,
‐1.001,
‐1.098eV
respectively
for
various
benchmarked
functionals
utilized
study.
Then
highest
strength
was
obtained
nanotube
(BNNT),
at
end
(i.e.
BNAl
NT
>
BNNT
BC
2
NNT).
tandem
energetic
carried
out
suggests
might
be
potent
preferred
candidate
(proline
molecule)among
other
studied
nanotubes,
respect
their
respective
values
Molecules,
Год журнала:
2023,
Номер
28(6), С. 2555 - 2555
Опубликована: Март 11, 2023
A
new
class
of
biologically
active
mineral
complexes
was
synthesized
by
reacting
the
following
metal
salts:
MnCl2·4H2O,
CoCl2·6H2O,
CuCl2·2H2O,
CrCl3·6H2O,
and
PdCl2
respectively
with
2-amino-4,6-dimethyl
pyrimidine
(ADMPY)
Schiff's
base
resulting
from
condensation
reaction
between
benzaldehyde
p-phenylenediamine
2-hydroxy-1-naphthaldehyde
as
ligands
have
been
characterized
on
basis
their
CHN,
thermal
analysis,
XRD,
SEM
magnetic
measurements
along
FT-IR
UV-vis
spectra.
The
scanning
electron
microscope
calculations
powder
XRD
data
indicate
nano-sized
nature
prepared
(average
size
32-88
nm).
spectral
confirmed
coordinated
ligand
(HL)
via
a
nitrogen
atom
an
azomethine
group
(-C=N-)
phenolic
-OH
NH2-ADMPY
ions.
An
octahedral
geometry
for
all
has
proposed
based
electronic
except
Pd(II)
complex,
which
tetrahedral
geometry.
Molecular
modeling
performed
Cu(II)
complex
using
density
functional
method
DFT/B3LYP
to
study
structures
frontier
molecular
orbitals
(HOMO
LUMO).
antioxidant
studied
2,2-diphenyl-1-picrylhydrazyl
(DPPH)-free
radical-scavenging
assays.
were
tested
in
vitro
anticancer
activities
against
two
cancer
lines
A-549
MRC-5
cells.
showed
highest
cytotoxicity
effect,
comparable
that
other
cis-platinum-based
drugs.
significant
activity
fungi
bacteria.
ACS Omega,
Год журнала:
2023,
Номер
8(11), С. 10242 - 10252
Опубликована: Март 7, 2023
Rhenium
complexes
have
been
observed
experimentally
to
exhibit
good
inhibitory
activity
against
malignant
cells.
Hence,
our
motivation
is
explore
this
from
a
theoretical
perspective.
In
the
present
study,
density
functional
theory
(DFT)
and
in
silico
molecular
docking
approaches
were
utilized
unravel
unique
properties
of
metal-based
rhenium
tricarbonyl
as
effective
anticancer
drugs.
All
DFT
calculations
geometric
optimizations
conducted
using
well-established
hybrid
B3LYP-GD(BJ)/Gen/6-311++G(d,p)/LanL2DZ
computational
method.
The
FT-IR
spectroscopic
characterization
complexes:
fac-[Re(Pico)(CO)3(Pz)]
(R1),
fac-[Re(Pico)(CO)3(Py)]
(R2),
fac-[Re(Dfpc)(CO)3(H2O)]
(R3),
fac-[Re(Dfpc)(CO)3(Pz)]
(R4),
fac-[Re(Dfpc)(CO)3(Py)]
(R5),
fac-[Re(Tfpc)(CO)3(H2O)]
(R6),
fac-[Re(Tfpc)(CO)3(Py)]
(R7),
fac-[Re(Tfpc)(CO)3(Im)]
(R8)
was
explored.
To
gain
insights
into
electronic
structural
properties,
bioactivity,
stability
these
complexes,
highest
occupied
orbital–lowest
unoccupied
orbital
analysis,
binding
energy,
topological
analysis
based
on
quantum
atoms-in-molecules
considered.
activities
measured
via
human
BCL-2
protein
(IG5M)
proapoptotic
(agonist)
BAX
1
(450O).
results
showed
that
studied
exhibited
affinity
(−3.25
−10.16
kcal/mol)
could
cause
significant
disruption
normal
physiological
functions
proteins.
also
are
suitable
candidates
for
development
agents.
International Journal of Biomaterials,
Год журнала:
2024,
Номер
2024, С. 1 - 13
Опубликована: Май 14, 2024
A
new
synthesis
of
mixed
ligand
complexes
vanadium(III),
iron(III),
and
nickel(II),
[M
:
L1
L2],
where
=
Schiff
base
2-((E)-((4-(((E)-benzylidene)amino)phenyl)imino)methyl)-naphthalene-1-ol
(C
Chemical Physics Impact,
Год журнала:
2023,
Номер
6, С. 100224 - 100224
Опубликована: Май 7, 2023
Inorganic
arsenic
compounds
are
frequently
found
to
occur
naturally
or
as
a
result
of
mining
in
soils,
sediments,
and
groundwater.
Organic
exists
mainly
fish,
shellfish,
other
aquatic
life
this,
it
may
be
contaminated
edible
consumables
such
rice
poorly
purified
drinking
water.
Exposure
this
toxic
gas
can
cause
severe
lung
skin
cancer
well
related
cases.
Therefore,
the
need
develop
more
efficient
sensing/monitoring
devices
signal
detect
presence
excessive
accumulation
our
atmosphere
is
highly
demanding.
This
study
has
effectively
employed
quantum
mechanical
approach,
utilizing
density
functional
theory
(DFT)
investigate
nanosensing
efficacy
metal-decorated
coronene
dot
(QD);
(CadecQD,
AldecQD,
KdecQD,
MgdecQD)
surface
towards
trapping
AsH3
molecule
an
attempt
which
would
help
reducing
health
risk
imposed
by
AsH3.
The
obtained
from
electronic
studies
reveals
that
engineered
molecules
interacted
favorably
at
water
phase
than
solvents,
owing
their
varying
calculated
adsorption
energies
(Eads).
It
was
observed
decoration
potassium
aluminum
into
QD
enhanced
process
onto
KdecQD
AldecQD
surfaces
with
comparably
moderate
level
stability
exhibited
said
systems,
evidently
shown
excellent
energy
gap
(Eg)
6.9599
eV
7.3313
respectively
for
aforementioned
surfaces.
Chemical Physics Impact,
Год журнала:
2023,
Номер
7, С. 100352 - 100352
Опубликована: Окт. 26, 2023
Co(II),
Cu(II),
and
Ni(II)
quinolyl
Schiff
base
complexes
of
(E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan-
imine
(E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol
that
were
designed
here,
have
been
the
focus
theoretical
simulations
based
on
density
functional
theory
at
ɷB97XD/def2svp
level
computation
to
examine
their
potential
act
effectively
as
phosgene
gas
adsorbent
materials.
According
our
findings
for
electronic
properties,
surfaces'
energy
gaps
significantly
increased
during
complexation
with
molecules.
It
was
discovered
improved
in
conductivity
stability
adsorption
Ni_Str01_Cl
became
more
conductive.
The
variation
HOMO
LUMO
energies
graphically
depicted
State
(DOS)
plots.
For
all
complexes,
significant
intramolecular
interactions
between
filled
unfilled
orbitals
observed.
Co_Str02
also
exhibited
maximum
perturbation
energies,
which
shows
it
is
stable
investigated
adsorption.
active
sites
realized
from
MESP
map
are
clear
evidence
capacity
studied
Topology
analysis
suggests
both
covalent
nature
noncovalent
interaction.
Furthermore,
non-covalent
interaction
demonstrated
weak
bonded
vdW
type
metal
molecule.
This
good
COCl2
molecule
adsorbing
complexes.
From
calculation,
Ni-Str01_Cl
observed
negative
-6.531
eV
a
short
distance
strong
chemisorption
whereas
positive
found
other
Hence,
Ni_Str01
considered
better
compared
surfaces.
groundwork
using
bases
detect
molecules
laid
by
current
research.