Salicylaldehyde salicyloyl hydrazone and its copper(II) complex: synthesis, characterization, DFT, optical band gap, antibacterial activity, and molecular docking analysis
Journal of Coordination Chemistry,
Journal Year:
2024,
Volume and Issue:
77(12-14), P. 1623 - 1644
Published: July 1, 2024
Language: Английский
Synthesis, Characterization, and Antimicrobial Activity of Hydrazino Triazole–Based Schiff Base Ligands and Their Oxovanadium (IV) Complexes and the Inhibitory Roles Against SARS‐CoV‐2 Using Molecular Docking, Dynamics, and ADMET Profiling
Applied Organometallic Chemistry,
Journal Year:
2025,
Volume and Issue:
39(4)
Published: March 9, 2025
ABSTRACT
This
study
addresses
the
structural
analysis
and
bioactivity
evaluation
of
newly
synthesized
hydrazino
triazole‐based
Schiff
base
ligands
(SS
SA)
their
oxovanadium
(IV)
complexes
(DS
DA).
The
were
characterized
using
Fourier
transform
infrared
(FTIR)
spectroscopy,
X‐ray
diffraction
(XRD)
patterns,
ultraviolet–visible
(UV–Vis)
spectroscopy.
XRD
patterns
indicate
presence
tiny
polycrystalline
phases,
with
a
crystallite
size
17.538
nm
for
DS.
Biological
activity
was
assessed
in
vitro
against
bacterial
pathogens
Klebsiella
pneumoniae
,
Escherichia
coli
Staphylococcus
aureus
Bacillus
subtilis
fungal
species
Candida
albicans
.
Complex
DA
demonstrated
prominent
antimicrobial
ZOI
value
12,
9,
8,
7,
7
mm,
respectively,
tested
species,
complex
DS
has
promising
antioxidant
an
IC
50
46.23
μg/mL.
Alpha‐amylase
inhibitory
effects
relatively
low
SA
SS,
mean
percent
7.33%
8.29%,
while
highest
inhibitions
16.18%
11.27%,
highlighting
limited
potential
as
alpha‐amylase
inhibitors.
docking
scores
triazole,
(SA
SS)
SARS‐CoV‐2
Mpro
−5.91,
−6.27,
−11.47,
−10.15
kcal/mol,
exhibiting
better
binding
affinity,
suggesting
its
activity.
Molecular
dynamic
(MD)
simulations
over
100
ns,
assessing
parameters
such
RMSD,
RMSF,
Rg,
SASA,
H‐bonds,
revealed
that
SS
maintained
greater
stability
than
other
ligands.
end‐point
energy
(MM/PBSA)
ligand
calculated
−18.25
kcal/mol.
ADMET
parameters,
scores,
MD
simulation
results
suggested
drug
candidate
COVID‐19.
highlights
multitarget
bases
compounds,
emphasizing
importance
future
research
on
related
compounds
to
unlock
full
therapeutic
across
diverse
medical
applications.
Language: Английский
Synthesis, Characterization, Density Functional Theory Study, Antibacterial Activity and Molecular Docking of Zeolitic Imidazolate Framework‐8
Applied Organometallic Chemistry,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 6, 2024
ABSTRACT
In
this
study,
Zeolitic
Imidazolate
Framework‐8
(ZIF‐8)
nanomaterials
were
synthesized
using
a
co‐precipitation
one‐pot
method
that
uses
ethanol,
methanol,
and
water
as
solvents
for
the
precursors
(2‐methylimidazole
Zinc
nitrate
hexahydrate),
resulting
in
yields
of
66.77%,
73.14%,
68.12%,
respectively.
The
as‐synthesized
ZIF‐8
thoroughly
characterized
by
X‐ray
diffraction
analysis,
transmission
electron
microscopy,
ultraviolet–visible
spectroscopy,
Fourier‐transform
infrared
spectroscopy.
analysis
showed
crystallite
size
ethanol‐based
(24.76
±
1.67
nm)
was
smaller
than
those
(26.92
1.89
methanol
(31.39
1.03
nm).
However,
methanol‐based
exhibited
lower
crystallinity
(85.93%)
water‐based
(91.48%)
(92.71%).
Zeta
potential
studies
revealed
had
larger
surface
charge
(+37
mV)
(+35
or
(+24
mV).
Transmission
microscopy
confirmed
particle
sizes
54.35
2.11
nm
ZIF‐8,
57.91
2.26
63.25
4.12
ZIF‐8.
Thermogravimetric
indicated
thermal
stability
up
to
800
°C,
with
mass
losses
55.98%
ethanol‐ZIF‐8,
50.12%
65.36%
600
°C.
antibacterial
studies,
largest
zone
growth
inhibition
(17.30
0.26
mm)
against
Escherichia
coli
compared
(15.57
0.32
(14.70
0.20
mm).
Pearson's
correlation
study
zeta
potential,
crystallinity,
activity
are
positively
related.
Furthermore,
minimum
inhibitory
concentration
50
μg/100
μL,
evident
cell
membrane
disruption.
Molecular
docking
experiments
ZIF‐8's
significant
binding
affinity
E.
protein
5AZC,
supporting
its
robust
activity.
Language: Английский