Identification and Molecular Mechanism of COX‐2 Inhibitors From Anisodus tanguticus: Ligand Fishing, In Vitro Validation, Molecular Docking, Molecular Dynamics, and ADMET Analysis
Su Rong,
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Yue Wang,
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Nixia Tan
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et al.
Biomedical Chromatography,
Journal Year:
2025,
Volume and Issue:
39(6)
Published: April 29, 2025
ABSTRACT
Anisodus
tanguticus
(Maxim.)
Pascher
has
demonstrated
remarkable
inhibitory
effects
on
cyclooxygenase‐2
(COX‐2);
however,
the
effective
substances
and
molecular
mechanism
remain
ambiguous.
In
this
study,
surface
plasmon
resonance
(SPR)
ligand
fishing
technology
coupled
with
UPLC‐Q‐TOF‐MS
analysis
were
applied
to
identify
two
COX‐2
binders,
atropine
fabiatrin,
from
A.
extracts.
vitro
assays
verified
their
potent
effects,
IC
50
values
of
16.63
10.66
mM,
respectively.
To
elucidate
underlying
we
conducted
docking
dynamics
simulations.
Interaction
revealed
that
both
fabiatrin
exhibit
strong
binding
affinity
structural
stability
COX‐2.
Subsequent
ADMET
(absorption,
distribution,
metabolism,
excretion,
toxicity)
predictions
indicated
had
favorable
pharmacokinetic
properties
low
toxicity,
suggesting
potential
as
anti‐inflammatory
agents.
Notably,
is
first
study
demonstrate
effect
Overall,
integrated
approach
developed
here
provides
an
efficient
reliable
strategy
for
identifying
bioactive
components
complex
traditional
Chinese
medicine
(TCM)
systems,
which
may
offer
a
new
perspective
scientific
basis
research
development
naturally
targeted
drugs.
Language: Английский
Exogenous regulation of macronutrients promotes the accumulation of alkaloid yield in anisodus tanguticus (Maxim.) pascher
Na Liu,
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Chen Chen,
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Bo Wang
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et al.
BMC Plant Biology,
Journal Year:
2024,
Volume and Issue:
24(1)
Published: June 26, 2024
Abstract
Background
Anisodus
tanguticus
(Maxim.)
Pascher
(
A.
)
is
a
valuable
botanical
for
extracting
tropane
alkaloids,
which
are
widely
used
in
the
pharmaceutical
industry.
Implementing
appropriate
cultivation
methods
can
improve
both
quality
and
yield
of
.
A
two-year
field
experiment
was
conducted
from
2021
to
2023
using
single-factor
randomized
complete
block
design
replicated
three
times.
The
study
examined
effects
different
nutrient
levels
(nitrogen:
0,
75,
150,
225,
300,
375
kg/ha;
phosphorus:
600,
750,
900,
1050,
1200
potassium:
112.5,
187.5,
225
kg/ha)
on
growth,
primary
alkaloid
contents,
at
growth
stages
(S-Greening,
S-Growing,
S-Wilting;
T-Greening,
T-Growing,
T-Wilting)
roots
aboveground
portions.
Results
Our
results
demonstrate
that
significantly
affect
accumulation
High
nitrogen
(375
notably
increased
root
biomass,
while
phosphorus
had
minimal
effect,
especially
biomass.
For
content
(scopolamine,
anisodamine,
anisodine,
atropine),
moderate
level
(225
most
effective,
followed
by
low
potassium
(75
kg/ha),
with
showing
limited
impact.
Increased
led
decrease
scopolamine
content.
During
T-Growing
period,
addition
yielded
highest
per
unit
area
(205.79
kg/ha).
In
T-Wilting
(750
resulted
146.91
kg/ha
142.18
kg/ha,
respectively.
This
indicates
has
substantial
effect
accumulation,
phosphorus.
Douglas
production
function
analysis
suggests
focusing
biomass
atropine
maximize
cultivation.
Conclusions
findings
show
optimum
harvesting
period
optimal
75
600
or
less.
Language: Английский