Synthesis, characterization, biological evaluation, ADMET, and molecular docking studies of novel chalcone-sulfonate hybrid compounds as potential antioxidant and antiobesity activities
Journal of Molecular Structure,
Journal Year:
2025,
Volume and Issue:
unknown, P. 141638 - 141638
Published: Feb. 1, 2025
Language: Английский
Alisol C 23-acetate might be a lead compound of potential lipase inhibitor from Alismatis Rhizoma: Screening, identification and molecular dynamics simulation
Tao Gao,
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Rui Yan,
No information about this author
Nan Fang
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et al.
International Journal of Biological Macromolecules,
Journal Year:
2024,
Volume and Issue:
278, P. 134878 - 134878
Published: Aug. 19, 2024
Language: Английский
Anti-lipase activity from Polygonum multiflorum: An in vitro and in silico study
Journal of Chemical Research,
Journal Year:
2024,
Volume and Issue:
48(5)
Published: Sept. 1, 2024
A
study
on
the
phytochemical
composition
of
roots
Polygonum
multiflorum
collecting
in
Vietnam
and
an
evaluation
its
capacity
to
inhibit
pancreatic
lipase
enzyme
was
conducted.
In
total,
12
metabolites
(1–12)
were
isolated
from
anti-lipase
activity-guided
fractionation
P.
multiflorum.
The
compounds
identified
as
trans-resveratrol
(1),
methyl
protocatechuate
(2),
gallate
(3),
catechin
(4),
epicatechin
(5),
myrciaphenone
(6),
quercetin
(7),
kaempferol
(8),
apigenin
(9),
luteolin
(10),
tricin
(11),
afzelin
(12).
This
is
first
time
Compound
has
been
reported
However,
second
tested
vitro
assess
potential.
results
revealed
7
exhibited
most
significant
inhibition,
with
IC
50
value
0.30
±
0.04
μM.
Following
closely,
Compounds
6,
8,
10,
displayed
values
5.38
0.65,
0.72
0.10,
0.79
0.19,
1.22
0.18
μM,
respectively.
For
comparison,
orlistat
(positive
control),
common
anti-obesity
drug
available
market,
0.91
0.10
Molecular
docking
applied
explore
affinity
interactions
between
active
6–8,
proteins
associated
obesity,
namely
lipase–colipase
complex
(PLCC)
lipase-related
protein
1
(PLRP1).
addition,
absorption,
distribution,
metabolism,
excretion,
toxicity
(ADMET)
used
predictions.
indicate
that
could
be
further
in-depth
research
inhibition.
Language: Английский
Anti-Obesity Potential of Secamone afzelii K. Leaf and Vine Ethanol Extract: Insights into Lipase Inhibition and Secondary Metabolites
Sci,
Journal Year:
2024,
Volume and Issue:
6(4), P. 70 - 70
Published: Nov. 1, 2024
Pancreatic
lipase
is
an
enzyme
crucial
for
breaking
down
fats
through
hydrolysis,
and
inhibiting
it
important
managing
obesity.
This
study
evaluated
the
inhibitory
profile
of
leaf
(SALE)
vine
(SAVE)
Secamone
afzelii,
explored
modes
inhibition,
identified
primary
compounds
responsible
this
effect,
examined
their
molecular
interactions
with
using
in
vitro
silico
techniques.
SALE
(IC50:
0.41
±
0.02
mg/mL)
exhibited
higher
activity
compared
to
SAVE
0.95
0.05
mg/mL),
although
was
significantly
lower
than
orlistat
0.07
0.00
across
all
concentrations.
S.
afzelii
extracts
inhibited
uncompetitive
mode
inhibition.
Gas
chromatography-mas
spectroscopy
54
47
SAVE,
respectively,
9,12-octadecadienoic
acid
(Z,
Z)-,
n-hexadecanoic
4S,6R-dimethyl-7R-hydroxynonan-3-one
as
most
abundant
both
extracts.
The
binding
energy
top
five
ligands
from
ranged
−7.7
−6.6
kcal/mol,
outperforming
that
(−4.4
kcal/mol).
had
similar
poses
stabilised
by
hydrogen
π
CYS299,
SER301,
CYS304,
ASN425
VAL426.
These
were
predicted
possess
promising
pharmacokinetic,
lipophilic
hydrophilic
properties.
results
offer
insights
into
traditional
use
treating
obesity
valuable
information
on
potential
drug
candidates
can
be
optimised
combating
disease.
Language: Английский