Design, Synthesis, Physico‐Chemical Characterization, Stability Determination, and Biomedical Applications of Some Novel Tetra‐Dentate Imine Metal Chelates Supported by Theoretical Approaches: Bridging Coordination Chemistry and Life Sciences
Applied Organometallic Chemistry,
Год журнала:
2025,
Номер
39(3)
Опубликована: Фев. 17, 2025
ABSTRACT
The
synthesis
of
4‐Bromo‐2‐({2‐[(5‐bromo‐2‐hydroxy‐benzylidene)‐amino]‐5‐nitro‐phenylimino}‐methyl)‐phenol
(BSNP
ligand),
a
straightforward,
highly
adjustable,
and
efficient
BSNP
ligand,
was
demonstrated.
Four
novel
ligand
coordinating
compounds
were
created.
structures
these
clarified
by
variety
spectroscopic
analytical
techniques,
such
as
elemental
analysis
(CHN),
spectroscopy
(IR,
NMR,
mass
spectrometry),
conductivity,
magnetic
susceptibility,
UV–Vis
spectrum
studies,
theoretical
investigations.
Additional
the
showed
that
they
surrounded
an
octahedral‐coordinating
environment.
With
conductance
values
ranging
from
0.9.60
to
11.87
Ω
−1
cm
2
mol
,
molar
Fe
(III),
Zn
(II),
Cu
Ru
(III)
complexes
are
non‐electrolytes
in
fresh
DMSO
solutions,
with
exception
BSNPRu
complex,
which
is
mono
electrolyte.
According
IR
spectra,
uses
(N
O)
donor
sites
(C=N
C‐O)
groups
moiety
coordinate
through
metal
ions
tetra‐dentate
form.
A
1:1
(metal:ligand)
ratio
proposed
Job's
approach
based
on
data
solution
complexation.
stability
constant
(
K
f
)
values,
complexes'
order
found
be
BSNPFe
>
BSNPCu
BSNPZn.
pH
profile
under
study
stable
throughout
broad
range,
usually
between
=
4
10.
geometric
coordination
capabilities
inferred
use
electronic
studies.
To
gain
deeper
insights
into
reactivity
potential
biological
activity
synthesized
complexes,
DFT
calculations
performed.
computational
carried
out
using
DFT/B3LYP/6‐311g
(d,p)/LANL2DZ
level
gas
phase
explore
active
quantum
chemical
compounds.
Building
encouraging
results
our
in‐vitro
analyses,
demonstrated
notable
antimicrobial,
antifungal,
anticancer
properties
molecular
docking
simulations
subsequently
performed
further
substantiate
promising
activities.
anti‐pathogenic
generated
materials
experimentally
verified
against
subset
gram
(+)
(−)
bacteria
well
some
fungi
agar
diffusion
method.
Additionally,
BSPN
ligand's
its
compounds'
cytotoxic
action
liver
cells,
breast,
colon
cancers
investigated.
Furthermore,
examined
ability
suppress
DPPH
radical
examined.
landing
ascertain
how
produced
attached
specific
protein
binding
sites.
Some
chelates
incorporating
their
elucidated
different
physico‐chemical,
computational.
Moreover,
all
new
investigated
tested
vitro
selected
microbial
strains
cancer
cell
lines
free
radicals.
biomedical
applications
confirmed
Язык: Английский
Design, Preparation, Physicochemical Characterization, and DFT Calculations of Some Novel Complexes Based on Bi‐Dentate Imine Ligand: Biomedical Applications and Molecular Docking Approach
Applied Organometallic Chemistry,
Год журнала:
2025,
Номер
39(3)
Опубликована: Фев. 11, 2025
ABSTRACT
The
complexes
of
Pd
(II),
VO
Cu
and
Ni
(II)
with
Schiff
base
(ABDS)
derived
from
2‐aminobenzothiazole
4‐(diethylamino)salicylaldehyde
have
been
prepared.
Various
spectroscopic
methodologies
for
analysis,
which
might
include
1
H,
13
C
NMR,
infrared
spectra
(IR),
ultraviolet–visible
(UV–vis),
magnetic
values,
applied
to
elucidate
the
construction
these
chemicals.
For
each
complex,
most
suitable
form
has
proposed
as
a
result.
chemical
compound
behaves
bi‐dentate
via
NO
donors
into
material
ions
within
octahedral
shape
about
2+
,
geometry
square
pyramidal
planner
around
ion.
substances
were
tested
against
different
bacterial
fungal
strains.
They
demonstrated
effective
inhibition
harmful
bacteria
under
study
cytotoxic
activity
(IC
50
)
(HCT‐116
cell
line),
(HepG‐2),
(MCF‐7).
metal
chelates
shown
possess
more
antimicrobial
than
free
chelate.
ABDS
ligand
had
only
moderate
antioxidant
activity,
but
combined
forms
V
(IV),
exhibit
ligand.
These
findings
also
corroborated
hypothesis
that
combinations
produced
effects
DPPH
radicals
comparable
those
regular
vitamin
C.
Язык: Английский
Development of Some Novel Hydrophilic Schiff Base Complexes: Synthesis, Spectroscopic Characterization, and DFT Calculation DNA‐Binding and Biomedical Studies Supported by Molecular Docking Approach
Applied Organometallic Chemistry,
Год журнала:
2025,
Номер
39(3)
Опубликована: Фев. 25, 2025
ABSTRACT
Several
unique
transition
metal
chelates
of
ESSA
=
sodium;4‐[(3‐ethoxy‐2‐hydroxy‐benzylidene)‐amino]‐benzenesulfonate
and
its
Cu(II),
Fe(III),
VO(II),
Pd(II)
were
developed.
Various
spectral
physicochemical
experiments
carried
out
to
ascertain
the
geometrical
form
compounds
under
exploration.
Spectrum
info
imine
azomethine
ligand
was
employed
for
clarification
alterations
structure
triggered
by
complex
formation.
The
formation
complexes
deploying
continuous
variation
molar
ratio
explored,
findings
coincided
with
those
observed
in
solid
compounds,
a
(M:L)
being
(1:2)
all
complexes,
except
is
(1:1)
metal‐to‐ligand
ratio.
Electronic
spectra
magnetic
moments
can
be
applied
derive
data
concerning
geometric
formations.
activation
thermodynamic
variables
related
thermal
breakdown
identified
using
Coats–Redfern
approach.
coordinates
Cu(II)
through
square
planner
geometry,
Fe(III)
into
octahedral
VO(II)
pyramidal
based
on
correlation
techniques
used
inquiry
DFT
calculation.
novel
tested
DNA
binding
spectroscopy,
viscosity,
gel
electrophoresis.
Intercalation
or
replacement
modes
hypothesized
their
interaction
CT‐DNA.
Molecular
docking
studies
conducted
analyze
protein‐generated
compounds'
affinity.
antibacterial,
anticancer,
antioxidant
properties
evaluated
vitro.
ESSAPd
excelled
over
free
ineffective
therapy.
Язык: Английский
Corrosion Inhibition Effect of 2‐([(1E)‐(2‐hydroxyphenyl)methylene]amino) Benzoic Acid on Nickel in Sulfuric Acid: Electrochemical, Charge‐Discharge and Computational Studies
ChemElectroChem,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 10, 2025
Abstract
Ni‐based
alloys
have
excellent
corrosion
resistance
and
are
widely
used
in
the
petrochemical
industry.
In
this
study,
effect
of
sulfuric
acid
on
Ni
was
analyzed
by
electrochemical
tests
theoretical
studies
absence
presence
2‐([(1E)‐(2‐hydroxyphenyl)methylene]amino)benzoic
(H2
L).
Sulfuric
acid's
corrosive
effect,
notably
fertilizer
production,
poses
challenges
for
materials
like
nickel
storage
transport.
Discussion
which
is
frequently
to
handle
given
paper.
The
behavior
(Ni)
metal
inhibitory
(H
2
L)
were
investigated
using
a
combination
computational
approaches.
0.5
M
served
as
medium.
H
L
evaluated
Tafel
plots
impedance
spectroscopy.
Results
show
gradual
decrease
current
density
(
I
corr.
)
over
time,
accompanied
an
increase
inhibition
efficiency,
attributed
rising
additive
concentrations.
maximum
efficiency
η
=97.8
%)
achieved
at
1×10
−5
concentration
25
°C.
predominantly
affects
anodic
reaction
compared
cathodic
reduces
NiO
formation
electrode
surfaces.
Increasing
solution
temperature
enhances
indicating
chemisorption
following
Langmuir
model,
supported
Scanning
electron
microscopy
(SEM)
analysis
confirms
that
H2
inclusion
significantly
resistance.
Charge‐discharge
processes
studied
SO
4
containing
various
dosages
applied
distinct
densities.
It
interesting
note
both
discharging
time
specific
capacitance
rises
with
raising
each
dosage
.
most
enhancements
obtained
additive,
(0.391
mAh
90
mA
cm
−2
).
Also,
improved
power
energy
features
additive.
Theoretical
Density
Functional
Theory
(DFT)
reveal
possesses
low
ΔE
gap
,
facilitating
chemical
adsorption
during
process,
underlining
innovative
nature
strategy.
Furthermore,
L−Ni
interaction
effectively
simulated
DFT/B3LYP/6‐311+G**,
providing
valuable
insights
into
compound's
capabilities.
Язык: Английский
New isoindoline-1,3-dione derivatives as human acetylcholinesterase enzyme inhibitor: Single crystal structures, DFT calculations and molecular docking studies
Journal of Molecular Structure,
Год журнала:
2025,
Номер
1331, С. 141525 - 141525
Опубликована: Янв. 24, 2025
Язык: Английский
Temperature-Dependent IR and Dielectric Properties, and DFT calculations (FMOs and ELF), of 2-Amino-3-Nitropyridinium Hydrogen Sulfate Monohydrate
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 141839 - 141839
Опубликована: Фев. 1, 2025
Язык: Английский
A comparative density functional theory (DFT) and molecular dynamics study on Natamycin and Cefmetazole as effective corrosion inhibitor for mild steel: Electronic properties and adsorption behavior
Computational and Theoretical Chemistry,
Год журнала:
2025,
Номер
unknown, С. 115200 - 115200
Опубликована: Март 1, 2025
Язык: Английский
Synergistic Broad-Spectrum Bioactivity of Some Multifunctional Novel Anil Metal Chelates: Design, Synthesise, nonlinear optical properties, and biomedical applications supported by DFT and molecular docking insights
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142390 - 142390
Опубликована: Апрель 1, 2025
Язык: Английский