Integrated computational analysis of molecular mechanisms underlying perfluorooctane sulfonic acid induced thyroid toxicity
Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Март 6, 2025
Perfluorooctane
sulfonic
acid
(PFOS),
a
persistent
organic
pollutant,
significantly
disrupts
thyroid
function.
This
study
presented
an
integrated
computational
approach,
combining
network
toxicology,
molecular
docking,
and
dynamics
simulations
to
systematically
elucidate
the
mechanisms
underlying
PFOS
induced
toxicity.
Through
analysis
of
Comparative
Toxicogenomics
Database
(CTD),
GeneCards,
Online
Mendelian
Inheritance
in
Man
(OMIM)
databases,
we
identified
205
potential
toxicity-related
targets.
Protein-protein
interaction
revealed
34
hub
targets,
with
TP53,
JUN,
ESR1,
AKT1,
CTNNB1
emerging
as
central
nodes
toxicity
network.
Functional
enrichment
demonstrated
significant
PPAR
signaling
pathway,
fatty
metabolism,
AGE-RAGE
AMPK
indicating
that
influences
function
through
multiple
pathways.
Molecular
docking
studies
showed
forms
stable
complexes
core
target
proteins,
binding
energies
ranging
from
-
4.9
-9.7
kcal/mol.
further
validated
structural
stability
these
complexes,
PFOS-AKT1
PFOS-TP53
exhibiting
highest
conformational
stability.
multi-target
multi-pathway
characteristics
PFOS-induced
toxicity,
providing
novel
insights
into
its
toxicological
mechanisms.
Язык: Английский
Nutritional Profiling of Oncorhynchus mykiss from Çamlıgöze Dam, Türkiye: Health Risk Assessment through Monte Carlo Simulation and Elemental Source Attribution using Positive Matrix Factorization
Process Safety and Environmental Protection,
Год журнала:
2025,
Номер
unknown, С. 107172 - 107172
Опубликована: Апрель 1, 2025
Язык: Английский
Integrative network and computational toxicology reveal the molecular mechanisms in PFOA-induced spermatogenic disorder
Journal of Environmental Management,
Год журнала:
2025,
Номер
386, С. 125754 - 125754
Опубликована: Май 13, 2025
Язык: Английский
Preconception exposure to perfluorooctanesulfonic acid (PFOS) and perfluorobutanesulfonic acid (PFBS) impaired reproduction via insulin/insulin-like growth factor signaling pathway without effects on the second generation in Caenorhabditis elegans
Toxicology Reports,
Год журнала:
2025,
Номер
14, С. 101966 - 101966
Опубликована: Фев. 19, 2025
Язык: Английский
Network toxicology and molecular docking techniques to explore the mechanism of bisphenol A on obesity
International Journal of Environmental Health Research,
Год журнала:
2025,
Номер
unknown, С. 1 - 13
Опубликована: Апрель 19, 2025
The
study
investigates
how
bisphenol
A
(BPA)
exposure
may
lead
to
obesity
(OB)
by
identifying
molecular
mechanisms
and
suggests
a
new
research
approach
for
examining
the
health
effects
of
chemical
toxins.
Researchers
identified
237
potential
targets
associated
with
BPA
OB
using
CTD,
STITCH,
DrugBank,
GeneCards,
OMIM
databases.
Analysis
STRING
Cytoscape
revealed
10
key
targets,
including
INS,
IL-6,
AKT1,
PPARG.
Enrichment
analysis
via
DAVID
database
indicated
that
these
are
primarily
involved
in
PI3K-Akt
Insulin
signaling
pathways.
These
findings
indicate
contribute
occurrence
development
influencing
apoptosis,
proliferation,
inflammatory
signaling,
insulin
resistance.
Molecular
docking
showed
strong
binding
PPARG,
dynamics
simulations
revealing
stable
complex
This
offers
insights
into
BPA's
role
supports
efforts
prevent
treat
diseases
linked
BPA-containing
plastic
products
certain
BPA-inundated
environments.
Язык: Английский