Chemical Biology & Drug Design,
Год журнала:
2024,
Номер
104(3)
Опубликована: Сен. 1, 2024
ABSTRACT
Paeoniflorin
(PF)
is
one
of
the
active
constituents
traditional
Chinese
medicine
Paeoniae
Radix
Rubra
and
has
been
actively
explored
in
pharmaceutical
area
due
to
its
numerous
pharmacological
effects.
However,
severe
difficulties
such
as
limited
bioavailability
low
permeability
limit
utilization.
Therefore,
this
study
developed
synthesized
25
derivatives
PF,
characterized
them
by
1
H
NMR,
13
C
HR‐MS,
evaluated
their
antioxidant
activity.
Firstly,
capacity
PF
was
investigated
through
DPPH
radical
scavenging
experiment,
ABTS
reducing
ability
O
2
.−
experiment.
PC12
cells
are
routinely
used
evaluate
activity
medicines,
therefore
we
utilize
it
establish
a
cellular
model
oxidative
stress.
Among
all
derivatives,
compound
22
demonstrates
high
capacity,
ability,
reduction
ability.
The
results
cell
tests
reveal
that
non‐toxic
effect
on
protective
‐induced
stress
models.
This
might
be
introduction
2,
5‐difluorobenzene
sulfonate
group
which
helps
free
radicals
under
Western
blot
molecular
docking
indicated
may
exert
activating
Nrf2
protein
expression.
As
noted
study,
potential
novel
antioxidant.
Molecules,
Год журнала:
2024,
Номер
29(14), С. 3366 - 3366
Опубликована: Июль 17, 2024
This
work
describes
the
synthesis,
characterization,
and
in
vitro
silico
evaluation
of
biological
activity
new
functionalized
isoxazole
derivatives.
The
structures
all
compounds
were
analyzed
by
IR
NMR
spectroscopy.
4c
4f
further
confirmed
single
crystal
X-ray
their
compositions
unambiguously
determined
mass
spectrometry
(MS).
antibacterial
effect
isoxazoles
was
assessed
against
Escherichia
coli,
Bacillus
subtilis,
Staphylococcusaureus
bacterial
strains.
Isoxazole
4a
showed
significant
E.
coli
B.
subtilis
compared
to
reference
antibiotic
drugs
while
4d
also
exhibited
some
effects.
molecular
docking
results
indicate
that
synthesized
exhibit
strong
interactions
with
target
proteins.
Specifically,
displayed
a
better
affinity
for
S.
aureus,
comparison
drugs.
dynamics
simulations
performed
on
strongly
support
stability
ligand–receptor
complex
when
interacting
active
sites
proteins
from
subtilis.
Lastly,
Absorption,
Distribution,
Metabolism,
Excretion
Toxicity
Analysis
(ADME-Tox)
reveal
molecules
have
promising
pharmacokinetic
properties,
suggesting
favorable
druglike
properties
potential
therapeutic
agents.
Pest Management Science,
Год журнала:
2024,
Номер
unknown
Опубликована: Май 1, 2024
Sheath
blight
and
bakanae
disease,
prominent
among
emerging
rice
ailments,
exert
a
profound
impact
on
productivity,
causing
severe
impediments
to
crop
yield.
Excessive
use
of
older
fungicides
may
lead
the
development
resistance
in
pathogen.
Indeed,
pressing
immediate
need
exists
for
novel,
low-toxicity
highly
selective
that
can
effectively
combat
resistant
fungal
strains.
Heliyon,
Год журнала:
2024,
Номер
10(21), С. e39884 - e39884
Опубликована: Ноя. 1, 2024
Congo
Red
(CR)
dye
is
classified
as
a
toxic
and
carcinogenic
substance,
posing
significant
health
environmental
risks.
To
address
this
issue,
the
adsorption
efficiency
of
CR
on
natural
bentonite
hydroxyapatite
(HA)
was
systematically
studied.
The
adsorbents
were
successfully
characterized
by
XRD,
FTIR,
SEM
analysis.
Optimization
through
Box-Behnken
method
identified
optimal
conditions
(pH
=
6.5,
initial
concentration
150
mg/L,
adsorbent
mass
1.5
g/L),
resulting
in
maximum
removal
95
%
for
HA
84
bentonite.
2.6.2.
Monte
Carlo
(MC)
simulations
provided
insights
into
spontaneous
favorable
behavior,
particularly
under
acidic
conditions,
driven
van
der
Waals
interactions.
Kinetic
studies
revealed
that
followed
pseudo-second-order
model
(R
Chemistry & Biodiversity,
Год журнала:
2025,
Номер
unknown
Опубликована: Май 23, 2025
ABSTRACT
A
new
series
of
hybrid
compounds
(
5a–h
)
incorporating
both
isoxazole
and
isoxazoline
scaffolds
has
been
successfully
synthesized,
characterized,
assessed
for
their
antimicrobial
propriety.
The
newly
synthesized
conjugates
were
characterized
through
various
spectroscopic
methods,
including
FT‐IR,
1D
2D
NMR,
along
with
mass
spectrometry.
conjugate
subsequently
evaluated
activity
against
the
some
pathogenic
following
bacterial
strains.
Compounds
5a–d
5h
demonstrated
notable
in
vitro
Escherichia
coli
,
exhibiting
an
inhibition
zone
diameter
(IZD)
16
±
0.74
mm
rate
80%.
This
is
comparable
to
that
ampicillin,
which
was
selected
as
a
standard
comparison.
Compound
5c
exhibited
efficacy
Bacillus
subtilis
50%.
Concurrently,
compound
5a
distinguished
by
its
noteworthy
antifungal
properties,
IZD
21
0.50
(77%
inhibition),
reference
amphotericin
B.
minimal
inhibitory
concentration
(MIC)
tests
indicated
E.
Candida
albicans
MICs
10,
60
µg/mL,
respectively,
approaching
values
established
standards
B
ampicillin.
Molecular
docking
analysis
revealed
favorable
binding
affinities
C.
outperforming
conventional
antibiotics.
dynamics
simulations
carried
out
on
),
most
effective
antibacterial
compound.
ADME‐Tox
evaluation
showed
high
intestinal
absorption,
especially
5d
(100%),
blood
retention,
safety
profile
efficient
elimination.
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 18
Опубликована: Фев. 2, 2024
The
rising
prevalence
of
diabetes
necessitates
the
development
novel
drugs,
especially
given
side
effects
associated
with
current
medications
like
Acarbose
and
Voglibose.
A
series
36
Hydrazinyl
thiazole-linked
indenoquinoxaline
derivatives
notable
activity
against
alpha-amylase
were
studied.
To
create
a
molecular
model
predicting
activity,
QSAR
study
was
performed
on
these
compounds.
Molecular
descriptors
calculated
using
Chem3D
Gaussian
software
then
correlated
their
IC50
biological
activities
to
form
dataset.
This
data
refined
PCA
modeled
MLR.
model's
performance
statistically
verified
(R2
=0.800;
Radj2
=
0.767;
Rcv2
0.651)
its
applicability
domain
defined.
It
predicted
possess
high
predictive
power
(Rtest2
0.872).
Based
this,
new
compounds
proposed,
developed
model.
Additionally,
binding
ability
target
studied
through
docking
dynamics.
Their
pharmacokinetics
also
evaluated
ADMET
predictions.
Two
designed
named
AE
AB
emerged
as
particularly
promising,
displaying
properties
that
suggest
substantial
therapeutic
potential
they
can
stable
complexes
into
pocket
enzyme.
