In-Depth Study of a Newly Synthesized Imidazole Derivative as an Eco-Friendly Corrosion Inhibitor for Mild Steel in 1 M HCl: Theoretical, Electrochemical, and Surface Analysis Perspectives
Azzeddine Belkheiri,
Khadija Dahmani,
Zakia Aribou
и другие.
International Journal of Electrochemical Science,
Год журнала:
2024,
Номер
19(10), С. 100768 - 100768
Опубликована: Авг. 25, 2024
Язык: Английский
A comparative study for the efficiency of Pd (II) and Fe (III) complexes as efficient catalysts for synthesis of dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one derivatives supported with DFT approach
Applied Organometallic Chemistry,
Год журнала:
2024,
Номер
38(11)
Опубликована: Авг. 4, 2024
Two
novel
complexes
were
synthesized
by
the
reaction
of
benzothiazol‐pyrimidin‐2‐ylidene
ligand
(BTP)
with
Pd
(II)
and
Fe
(III)
ions.
A
variety
various
spectral
analytical
methods
(infrared,
1
H/NMR,
13
C/NMR,
electronic
spectra,
CHN
analyses,
mass
thermogravimetric
analysis,
magnetic
susceptibility)
used
to
characterize
investigated
BTP
its
complexes.
Correlation
experimental
results
density
functional
theory
calculation
proves
that
geometry
BTP‐Fe
complex
is
octahedral,
whereas
BTP‐Pd
square
planner.
The
catalytic
effectiveness
tested
for
three‐component
condensation
process
under
moderate
environmentally
friendly
conditions.
Moreover,
effects
different
Lewis
acid,
basic,
ionic
liquid
catalysts,
as
well
solvent
catalyst
dose
on
investigated.
Both
catalysts
demonstrated
strong
capability
in
carefully
regulated
ideal
circumstances.
Heterogeneous
exhibited
superior
performance
compared
homogeneous
BTP‐Fe.
All
products
obtained
high
TOF
(turnover
frequency)
numbers
presence
these
which
indicate
efficiency
synthesis
dihydro‐7H‐5‐thia‐hexaaza‐s‐indacen‐6‐one
derivatives.
two
catalysts'
recycling
reusability
reactions
also
could
be
reused
up
seven
times
efficiency,
but
(BTP‐Fe)
only
recycled
four
times.
Furthermore,
mechanism
was
suggested
supported
DFT
calculation.
simplicity,
safety,
stability,
use
commercially
available
quick
times,
excellent
yields
make
it
promising
future
industrial
use.
Язык: Английский
Synthesis, characterization, theoretical, and evaluation of eco-friendly phenytoin-based corrosion inhibitors for mild steel
Colloids and Surfaces A Physicochemical and Engineering Aspects,
Год журнала:
2024,
Номер
unknown, С. 135816 - 135816
Опубликована: Ноя. 1, 2024
Язык: Английский
Novel Thiohydantoin Derivatives: Design, Synthesis, Spectroscopic Characterization, Crystal Structure, SAR, DFT, Molecular Docking, Pharmacological and Toxicological activities
Journal of Molecular Structure,
Год журнала:
2025,
Номер
1335, С. 141995 - 141995
Опубликована: Март 8, 2025
Язык: Английский
Inhibitory Effect of Novel Synthesized Imidazolone-Derived Heterocyclic Compounds on Mild Steel Corrosion in Hydrochloric Acid: Electrochemical, Surface Analysis, and Theoretical Studies
International Journal of Electrochemical Science,
Год журнала:
2025,
Номер
unknown, С. 101026 - 101026
Опубликована: Апрель 1, 2025
Язык: Английский
Synthesis, crystal structure and Hirshfeld surface analysis of 5,5-diphenyl-3-(prop-2-yn-1-yl)imidazolidine-2,4-dione
Acta Crystallographica Section E Crystallographic Communications,
Год журнала:
2025,
Номер
81(5), С. 412 - 416
Опубликована: Апрель 24, 2025
The
new
phenytoin
analogue
5,5-diphenyl-3-(2-propyn-1-yl)imidazolidine-2,4-dione,
C
18
H
14
N
2
O
(
3
),
was
obtained
through
an
alkylation
reaction
with
propargyl
bromide
via
the
phase-transfer
catalysis
method,
and
its
structure
determined
single-crystal
X-ray
diffraction
analysis.
asymmetric
unit
of
consists
two
independent
molecules
differing
mainly
in
orientation
propynyl
group.
Each
molecule
forms
inversion
dimer
pairs
N2—H2...O2
hydrogen
bonds.
crystal
is
further
consolidated
by
C—H...O
C—H...π
interactions.
contributions
different
interactions
towards
packing
were
analysed
using
Hirshfeld
surface
fingerprint
plots,
showing
that
largest
contribution
comes
from
H...H
contacts
(45%).
Язык: Английский
Interaction mechanism of oseltamivir phosphate with bovine serum albumin: multispectroscopic and molecular docking study
BMC Chemistry,
Год журнала:
2024,
Номер
18(1)
Опубликована: Июль 5, 2024
Abstract
Oseltamivir
phosphate
(OP)
is
an
antiviral
drug
with
potential
risks
to
human
health
due
overuse,
leading
serious
consequences
such
as
gastrointestinal
disturbances,
abnormal
neuropsychiatric
symptoms,
and
sudden
death.
Therefore,
gaining
in-depth
understanding
of
its
interaction
proteins
crucial.
We
investigated
the
between
OP
bovine
serum
albumin
(BSA)
utilizing
multispectral
methods
(i.e.,
fluorescence,
ultraviolet
absorption,
circular
dichroism)
combined
molecular
docking
techniques.
Fluorescence
spectroscopy
indicated
that
quenched
BSA
fluorescence
by
forming
OP-BSA
complex.
The
Stern-Volmer
constants
(
K
SV
)
were
determined
be
3.06
×
10
3
L/mol,
2.36
1.86
L/mol
at
293
K,
298
303
respectively.
occupies
exclusively
one
binding
site
on
BSA,
fluorescent
probe
displacement
measurements
revealed
this
I.
Thermodynamic
data
∆H
,
∆
S
G
obtained
fitting
van’t
Hoff
equation
−
77.49
kJ/mol,
-176.54
J/(mol∙K),
24.88
respectively,
suggesting
hydrogen
bonding
van
der
Waals
forces
mainly
participate
in
complex
stabilization.
Moreover,
reaction
occurs
spontaneously
room
temperature.
Synchronous
spectra
interacts
tryptophan
residue
BSA.
results
(UV)
3D
formation
altered
microenvironment
around
amino
acid
residues.
Circular
dichroism
addition
decreased
α-helix
content
7.13%.
Docking
analysis
confirmed
binds
I
through
acids
VAL342,
SER453,
ASP450.
Finally,
ADMET
studies
conducted
explore
pharmacokinetics
drug.
Язык: Английский
Synthesis, crystal structure and Hirshfeld surface analysis of 2-[(4-hydroxyphenyl)amino]-5,5-diphenyl-1H-imidazol-4(5H)-one
Acta Crystallographica Section E Crystallographic Communications,
Год журнала:
2024,
Номер
80(5), С. 532 - 536
Опубликована: Апрель 26, 2024
In
the
title
molecule,
C
21
H
17
N
3
O
2
,
five-membered
ring
is
slightly
ruffled
and
dihedral
angles
between
pendant
six-membered
rings
central,
vary
50.78
(4)
86.78
(10)°.
The
exocyclic
nitrogen
lone
pair
involved
in
conjugated
π
bonding
to
ring.
crystal,
a
layered
structure
generated
by
O—H...N
N—H...O
hydrogen
bonds
plus
C—H...π(ring)
weak
π-stacking
interactions.
Язык: Английский
Synthesis, crystal structure and Hirshfeld surface of ethyl 2-[2-(methylsulfanyl)-5-oxo-4,4-diphenyl-4,5-dihydro-1H-imidazol-1-yl]acetate (thiophenytoin derivative)
Acta Crystallographica Section E Crystallographic Communications,
Год журнала:
2024,
Номер
80(9), С. 926 - 930
Опубликована: Авг. 9, 2024
The
dihydroimidazole
ring
in
the
title
molecule,
C
20
H
N
2
O
3
S,
is
slightly
distorted
and
lone
pair
on
tri-coordinate
nitrogen
atom
involved
intra-ring
π
bonding.
methylsulfanyl
substituent
lies
nearly
plane
of
five-membered
while
ester
rotated
well
out
that
plane.
In
crystal,
C—H...O
hydrogen
bonds
form
inversion
dimers,
which
are
connected
along
a
-
c-
axis
directions
by
additional
bonds,
forming
layers
parallel
to
ac
major
contributors
Hirshfeld
surface
C...H/H...C,
O...H/H...O
S...H/H...S
contacts
at
20.5%,
14.7%
4.9%,
respectively.
Язык: Английский