Computational insights into the inhibitory effects of PFAS 14 on colorectal cancer targeting GSTA1 through competitive binding
Ecotoxicology and Environmental Safety,
Год журнала:
2025,
Номер
292, С. 117925 - 117925
Опубликована: Март 1, 2025
This
study
employed
computational
biology
approaches
to
investigate
the
interactions
between
per-
and
polyfluoroalkyl
substances
(PFAS)
key
colorectal
cancer
(CRC)
proteins.
The
results
indicate
that
PFAS
may
influence
CRC
progression
by
modulating
multiple
proteins,
particularly
glutathione
S-transferase
A1
(GSTA1).
Computational
analysis
revealed
14
exhibits
high
binding
affinity
for
GSTA1,
occupying
its
glutathione-binding
site.
Further
simulations
confirmed
stable
of
across
different
environments,
forming
persistent
hydrogen
bonds
water
bridges,
suggesting
a
potential
inhibitory
effect
on
GSTA1.GSTA1,
member
family,
plays
critical
role
in
detoxification
catalyzing
conjugation
electrophilic
compounds.
Dysregulation
GSTA1
has
been
implicated
chemoresistance.
In
CRC,
altered
expression
affect
tumor
metabolism
drug
response,
making
it
therapeutic
target.This
identifies
as
target
interactions,
environmental
exposure
interfering
with
mechanisms.
competitive
inhibition
impact
cell
survival
progression.
Future
research
should
integrate
experimental
validation
assess
phenotypic
effects
evaluate
inhibitor.
Язык: Английский
Mechanistic Insights into 3-Isopropylphenol-Induced Neurotoxicity in Zebrafish: A Network Toxicology and Molecular Docking Approach
Toxics,
Год журнала:
2025,
Номер
13(4), С. 274 - 274
Опубликована: Апрель 3, 2025
Endocrine-disrupting
chemicals
(EDCs)
are
exogenous
substances
discharged
into
the
environment
through
human
activities.
3-Isopropylphenol,
a
typical
alkylphenol-based
EDC,
has
been
extensively
studied
due
to
its
broad
application
and
potential
ecological
impacts.
However,
mechanism
of
neurotoxicity
remains
unclear.
In
this
study,
neurotoxic
effects
3-isopropylphenol
were
examined
using
zebrafish
model.
We
predicted
toxic
mechanisms
action
targets
network
toxicology
molecular
docking
verified
them
via
RT-qPCR.
Results
showed
that
exposure
inhibits
cAMP/PKA
signaling
pathway
in
larvae,
promoting
apoptosis,
impairing
neural
development,
suppressing
locomotor
behavior.
These
findings
enhance
our
understanding
on
larval
development
aid
evaluating
hazards.
Язык: Английский