Utilizing ADMET Analysis and Molecular Docking to Elucidate the Neuroprotective Mechanisms of a Cannabis-Containing Herbal Remedy (Suk-Saiyasna) in Inhibiting Acetylcholinesterase
International Journal of Molecular Sciences,
Год журнала:
2025,
Номер
26(7), С. 3189 - 3189
Опубликована: Март 29, 2025
Alzheimer’s
disease
is
characterized
by
the
degeneration
of
cholinergic
neurons,
which
primarily
driven
acetylcholinesterase
(AChE)
enzyme
and
oxidative
stress.
This
study
investigated
therapeutic
potential
cannabis-containing
herbal
remedy
Suk-Saiyasna
in
alleviating
amyloid
β42
(Aβ42)-induced
cytotoxicity
SH-SY5Y
cells.
The
DPPH
radical-scavenging
activity
inhibitory
effects
on
AChE
were
evaluated
vitro.
167
ligands,
including
cannabinoids,
flavonoids,
terpenoids,
alkaloids
derived
from
Suk-Saiyasna,
was
assessed
using
ADMET
analysis
molecular
docking
techniques.
results
demonstrated
that
extract
exhibited
a
radical
scavenging
effect
with
an
IC50
value
27.40
±
1.15
µg/mL
notable
1.25
0.35
mg/mL.
Importantly,
at
concentration
1
µg/mL,
significantly
protected
cells
Aβ42-induced
stress
compared
to
controls.
Docking
studies
revealed
delta-9-tetrahydrocannabinol
(Δ9-THC),
mesuaferrone
B,
piperine,
β-sitosterol,
chlorogenic
acid
substantial
binding
affinities
AChE,
surpassing
reference
drugs
like
galantamine
rivastigmine.
Furthermore,
silico
predictions
indicated
Δ9-THC
piperine
possessed
favorable
pharmacokinetic
profiles,
solubility,
absorption,
blood–brain
barrier
permeability,
no
neurotoxicity
or
carcinogenicity
associated
Δ9-THC.
Язык: Английский
Insights into the stereoisomerism of dihydroquercetin: analytical and pharmacological aspects
Frontiers in Chemistry,
Год журнала:
2024,
Номер
12
Опубликована: Июль 5, 2024
Dihydroquercetin
(DHQ)
is
a
representative
of
flavonoids
that
available
on
the
market
as
food
supplement
and
registered
an
active
pharmaceutical
ingredient.
The
structure
this
compound
characterized
by
presence
two
chiral
centers
in
positions
2
3
pyranone
ring.
Current
regulatory
documentation
DHQ
lacks
quantitative
analysis
stereoisomers
flavanonol.
This
poses
potential
risks
for
consumers
DHQ-based
dietary
supplements
developers
new
drugs.
review
was
conducted
to
systematize
data
pharmacology
possible
methods
controlling
them
promising
We
found
relying
literature
polarimetry
identification
currently
impossible
due
these
heterogeneities.
NMR
spectroscopy
allows
distinguishing
between
trans
-
cis
-DHQ
using
chemical
shifts
values.
Only
HPLC
sufficient
enantioselectivity.
Regarding
pharmacology,
most
stereoisomer
should
be
identified,
if
substituents
both
take
part
binding
with
biological
target.
significant
impact
stereochemical
pharmacokinetics
isomers
reported.
question
about
toxicity
compounds
remains
open.
results
scientific
indicate
necessity
revising
taking
into
account
its
stereoisomerism.
Язык: Английский
Dihydroquercetin nanoparticles nasal gel is a promising formulation for amelioration of Alzheimer’s disease
International Journal of Pharmaceutics,
Год журнала:
2024,
Номер
666, С. 124814 - 124814
Опубликована: Окт. 9, 2024
Язык: Английский
Molecular interaction mechanisms on (−)-epigallocatechin-3-gallate improving activities of inhibited acetylcholinesterase by selected organophosphorus pesticides in vitro & vivo
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Сен. 27, 2024
(-)-Epigallocatechin-3-gallate
(EGCG)
is
reported
to
have
benefits
for
the
treatment
of
Alzheimer's
disease
by
binding
with
acetylcholinesterase
(AChE)
enhance
cholinergic
neurotransmission.
Organophosphorus
pesticides
(OPs)
inhibited
AChE
and
damaged
nervous
system.
This
study
investigated
combined
effects
EGCG
OPs
on
activities
in
vitro
&
vivo.
The
results
indicated
that
significantly
reversed
inhibition
caused
OPs.
In
vitro,
reactived
three
group
tubes
incubated
110
min,
vivo,
it
increased
relative
from
less
than
20%
over
70%
brain
vertebral
zebrafish
during
exposure
34
h.
also
proposed
molecular
interaction
mechanisms
through
reactive
kinetics
computational
analyses
density
functional
theory,
docking,
dynamic
modeling.
These
suggested
occupied
key
residues,
preventing
catalytic
center
AChE,
interfering
initial
affinity
central
active
site.
Hydrogen
bonding,
conjugation,
steric
interactions
were
identified
as
playing
important
roles
interactions.
work
suggests
antagonized
inhibitions
potentially
offered
neuroprotection
against
induced
damage.
Язык: Английский