Metabolite profiling, antimalarial potentials of Schleichera oleosa using LC-MS and GC-MS: in vitro, molecular docking and molecular dynamics
Frontiers in Molecular Biosciences,
Journal Year:
2025,
Volume and Issue:
12
Published: Feb. 14, 2025
Purpose
To
explore
the
phytochemical
composition
of
Schleichera
oleosa
bark
and
evaluate
its
potential
antimalarial
activity
through
in
vitro
silico
analyses.
Methods
The
S.
was
subjected
to
Soxhlet
extraction
using
petroleum
ether,
chloroform,
methanol.
quantitative
analysis
extracts
performed
determine
total
phenolic,
flavonoid,
tannin
contents.
Advanced
analytical
techniques
such
as
Gas
Chromatography-Mass
Spectrometry
(GC-MS)
Liquid
(LC-MS)
were
employed
identify
175
phytoconstituents
from
methanolic
extract
In-vitro
assessed
against
Plasmodium
falciparum
candle
jar
method,
measuring
parasite
growth
inhibition.
inhibitory
concentration
(IC50)
values
calculated
compared
with
standard
drugs,
chloroquine
quinine.
Furthermore,
computational
analyses,
including
molecular
docking
dynamics
simulations,
conducted
interactions
identified
phytochemicals
key
malarial
targets
(1CEQ
4ZL4).
efficacy
these
compounds
drugs
like
artesunate
chloroquine.
Additionally,
ADMET
(Absorption,
Distribution,
Metabolism,
Excretion,
Toxicity)
profiling
drug-likeness
assessments
performed.
Results
exhibited
promising
in-vitro
an
average
IC50
value
0.780
μg/mL,
which,
while
higher
than
(0.020
μg/mL)
quinine
(0.268
μg/mL),
still
demonstrated
significant
efficacy.
GC-MS
LC-MS
analyses
phytoconstituents,
among
which
two
novel
lead
compounds,
scillarenin
4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2(3H)-ylidene)
methyl]
phenyl
beta-Dglucopyranoside,
highest
scores
favorable
profiles.
Molecular
simulations
confirmed
strong
binding
affinities
targets,
surpassing
some
Conclusion
This
study
reports,
for
first
time,
bioactive
constituents
derived
.
beta-D-glucopyranoside,
antiplasmodial
activity,
validating
traditional
medicinal
claims.
findings
highlight
a
source
agents
fewer
side
effects
existing
therapies.
Further
vivo
studies
are
warranted
confirm
results
support
development
new
drugs.
groundbreaking
discovery
contributes
growing
evidence
supporting
role
plants
drug
discovery.
Language: Английский
Chemical composition, α-amylase inhibition, and antioxidant activities of Scabiosa hololeuca Bornm.
Biochemical Systematics and Ecology,
Journal Year:
2025,
Volume and Issue:
122, P. 105028 - 105028
Published: April 20, 2025
Language: Английский
Ultrasound-assisted metabolite detection in different extraction processes of Bletilla striata and bitter metabolite detection
Ultrasonics Sonochemistry,
Journal Year:
2025,
Volume and Issue:
114, P. 107266 - 107266
Published: Feb. 10, 2025
Bletilla
striata,
a
medicinal
orchidaceous
plant,
is
recognized
for
its
significant
pharmacological
value.
However,
the
lack
of
comparative
metabolomic
data
across
different
extraction
methods
analyzing
bioactive
components
has
significantly
undervalued
application
potential
B.
striata
in
traditional
Chinese
medicine
market.
Using
six
ultrasound-assisted
and
UPLC-MS/MS,
this
study
identified
1,945
metabolites
extracts.
The
dominant
categories
were
lipids
(51.35%),
flavonoids
(18.00%),
phenolic
acids
(12.51%).
KEGG
analysis
revealed
alterations
isoflavonoids
biosynthesis
pathways.
Thirteen
bitter
metabolites,
including
cinnamic
acid,
tubers,
underscoring
their
applications,
such
as
anti-inflammatory,
antioxidant
antibacterial
activities.
Optimizing
can
better
preserve
extracts,
thereby
enhancing
applications
food
pharmaceutical
industries.
Language: Английский