Unveiling the Pharmacological Mechanism of Cosmos caudatus Compounds as Lung Cancer Drug Candidates: Pharmacology Networking, Molecular Docking, and Experimental Validation
Abstract
Cosmos
caudatus
is
a
traditional
Indonesian
medicinal
plant
commonly
used
in
the
treatment
of
cancer,
hypertension,
diabetes,
osteoporosis,
and
other
potential
health
conditions.
However,
mechanisms
behind
its
compounds,
targets,
diseases,
disease
pathways,
their
molecular
profiles
treating
lung
cancer
remain
unclear.
Therefore,
comprehensive
approach
required
to
study
these
by
integrating
metabolomics,
bioinformatics,
vitro
experimental
validation
explore
active
involved
cancer.
The
metabolomic
identified
66
compounds
leaves,
which
13
met
criteria
for
gastrointestinal
drugs.
3',4',5,7-tetrahydroxyflavone,
AKT1
target,
neoplasms
PIP3
activating
AKT
signalling
pathway,
each
became
core
target
with
highest
degree
value
pharmacological
network
formed.
In
protein-protein
interaction
(PPI)
network,
again
value.
Gene
Ontology
(GO)
functional
enrichment
analysis
revealed
that
biological
processes,
functions,
cellular
components,
KEGG
pathways
were
phosphorylation,
cytoplasm,
protein
binding,
respectively.
three
best
binding
energy
hydrogen
bonding
3',4',5,7-tetrahydroxyflavone-AKT1
(9C1W),
gamma-mangostin-EGFR
(3P0V),
cratoxyarborenone
E-TNF
(1XU1),
energies
-10.8,
-8.9,
−
9.6
kcal/mol,
methanol
extracts
inhibited
A549
cells
at
concentration
156.12
µg/mL.
combination
methods
provides
insights
into
C.
Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown
Published: April 3, 2025
Language: Английский