Abstract
This
study
presents
the
synthesis
and
characterization
of
a
new,
recyclable,
thermally
stable
heterogeneous
catalyst
for
efficient
polyhydroquinoline
chromene
derivatives.
The
was
characterized
using
various
techniques,
including
UV
spectroscopy,
FT‐IR,
TGA,
DTG,
SEM,
XRD,
ICP
Spectroscopy,
CHN
analysis.
successfully
designed
phthalocyanine
incorporates
both
Brønsted
Lewis
acid
functionality,
along
with
zwitterionic
properties.
It
effectively
utilized
in
methodology
offers
several
advantages,
such
as
simple
procedure,
excellent
yields,
short
reaction
time.
findings
from
this
research
provide
valuable
insights
into
formulating
advancing
new
catalysts
significant
organic
reactions.
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Фев. 10, 2024
Abstract
A
library
of
novel
bis
-Schiff
base
derivatives
based
on
thiobarbituric
acid
has
been
effectively
synthesized
by
multi-step
reactions
as
part
our
ongoing
pursuit
anti-diabetic
agents.
All
these
were
subjected
to
in
vitro
α-glucosidase
inhibitory
potential
testing
after
structural
confirmation
modern
spectroscopic
techniques.
Among
them,
compound
8
(IC
50
=
0.10
±
0.05
µM),
and
9
0.13
0.03
µM)
exhibited
promising
activity
better
than
the
standard
drug
acarbose
0.27
0.04
µM).
Similarly,
(
5
,
6
7
10
4
)
showed
significant
good
range
IC
values
from
0.32
0.52
0.02
µM.
These
docked
with
target
protein
elucidate
their
binding
affinities
key
interactions,
providing
additional
insights
into
mechanisms.
The
chemical
nature
compounds
reveal
performing
density
functional
theory
(DFT)
calculation
using
hybrid
B3LYP
6-311++G(d,p)
basis
set.
presence
intramolecular
H-bonding
was
explored
DFT-d3
reduced
gradient
(RGD)
analysis.
Furthermore,
various
reactivity
parameters
TD-DFT
at
CAM-B3LYP/6-311++G(d,p)
method.
Abstract
In
the
current
research
work
novel
bis
‐Schiff
base
products
of
benzyl
phenyl
ketone
nucleus
were
synthesized
via
two
step
reactions
in
excellent
yields.
Using
FTIR,
EI‐MS
and
1
H‐NMR
spectroscopic
procedures,
structures
derivatives
confirmed
finally
evaluated
them
for
DPPH
free
radical
scavenging
activity.
synthetic
series,
compounds
2
c
(IC
50
=26.11±0.12
μ
M),
b
=30.33±0.22
d
=38.19±0.65
a
=40.12±0.42
M)
exhibited
activity
better
than
standard
drug
ascorbic
acid
=44.01±1.41
while
rest
revealed
good
to
moderate
Frontier
molecular
orbitals,
like
HOMO
LUMO,
which
show
charge
transfer
from
molecule
biological
transfer,
MEP
maps,
chemically
reactive
zone
suited
action,
are
calculated
using
DFT
study.
Non
bonding
orbitals
(NBO),
electron
localization
function
(ELF)
atoms
(AIM)
charges
is
also
calculated.
Strong
hydrogen
interactions
with
crucial
amino
residues
peroxidase
structure
by
docking
analysis
efficient
inhibition.
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 15
Опубликована: Фев. 22, 2024
This
research
work
reports
the
synthesis
of
new
derivatives
hydrazone
Schiff
bases
(1–17)
based
on
polyhydroquinoline
nucleus
through
multistep
reactions.
HR-ESIMS,1H-
and
13C-NMR
spectroscopy
were
used
to
structurally
infer
all
synthesized
compounds
lastly
evaluated
for
prolyl
oligopeptidase
inhibitory
activity.
All
prepared
products
displayed
good
excellent
activity
when
compared
with
standard
z-prolyl-prolinal.
Three
3,
15
14
showed
inhibition
IC50
values
3.21
±
0.15
5.67
0.18
µM,
while
remaining
12
significant
Docking
studies
indicated
a
correlation
biochemical
potency
estimated
in
in-vitro
test
14.
The
MD
simulation
results
confirmed
stability
most
potent
inhibitors
at
250
ns
using
parameters
RMSD,
RMSF,
Rg
number
hydrogen
bonds.
RMSD
indicate
protein
backbone
complex
over
time.
RMSF
binding
site
residues
that
contributed
stabilizing
these
regions
protein,
formed
stable
interactions
protein.
Rg.
analysis
assesses
overall
size
compactness
complexes.
maintenance
bonds
suggests
existence
favorable
interactions.
SASA
they
maintained
conformations
without
large-scale
exposure
solvent.
These
ligand–protein
are
could
be
exploited
design
drugs
disease
treatment.
Abstract
This
research
work
is
based
on
synthesis
of
eleven
novel
thiazole
derivatives
(3
a‐k)
thiophene
carbaldehyde.
All
the
synthesized
compounds
were
successfully
synthesized,
characterized
by
1
H‐NMR
and
EI‐MS
spectroscopic
techniques
finally
subjected
for
their
in
vitro
α‐glucosidase
inhibitory
activity.
Seven
3
i
(IC
50
=10.21±1.84
μM)
,
b
=11.14±0.99
f
=13.21±2.76
h
=14.21±0.31
k
=15.21±1.02
e
=16.21±1.32
μM),
c
=18.21±1.89
series
displayed
excellent
potential
better
than
standard
acarbose.
However,
two
g
=33.21±1.99
d
=42.31±2.12
showed
significant
activity
while
j
a
found
less
active
with
IC
values
82.31±0.31
88.36±1.21
μM
respectively.
Additional
revealed
that
are
not
exhibiting
any
cytotoxic
effects.
The
molecular
docking
study
these
good
binding
site
interactions
scores.
Future Medicinal Chemistry,
Год журнала:
2023,
Номер
15(23), С. 2195 - 2208
Опубликована: Ноя. 24, 2023
Background:
Medication
used
to
treat
Type
2
diabetes
by
decreasing
the
absorption
of
carbohydrates
in
intestine
consists
α-glucosidase
inhibitors.
Polyhydroquinoline
derivatives
have
attracted
interest
as
excellent
antidiabetic
agents.
Methods:
(1–17)
were
synthesized
and
tested
for
vitro
inhibitory
activity.
Results:
All
compounds
exhibited
good
activity,
having
IC50
values
from
1.23
±
0.03
73.85
0.61
μM,
compared
with
standard
drug,
acarbose.
The
binding
mechanism
these
was
deduced
docking
studies
indicated
that
a
slight
variation
orientation
compounds,
affects
their
capability.
Conclusion:
In
order
find
new
drugs,
this
study
has
discovered
prospective
lead
candidates.
Future Medicinal Chemistry,
Год журнала:
2023,
Номер
16(1), С. 43 - 58
Опубликована: Дек. 6, 2023
This
research
aims
to
discover
novel
derivatives
having
potential
therapeutic
applications
in
treating
conditions
related
prolyl
oligopeptidase
(POP)
dysfunction.
