ChemistryOpen,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 19, 2024
Abstract
In
this
study,
we
aimed
to
investigate
the
inhibitory
mechanisms
of
β‐glucuronidase
by
flavonoids
derived
from
Alhagi
graecorum
through
both
experimental
and
computational
approaches.
The
activity
was
assessed
using
an
in
vitro
enzyme
inhibition
assay,
where
myricetin
chrysoeriol
were
identified
as
potent
inhibitors
based
on
their
low
IC
50
values.
Kinetic
studies
conducted
determine
type,
revealing
that
compounds
exhibit
noncompetitive
β‐glucuronidase‐catalyzed
hydrolysis
PNPG.
Molecular
docking
employed
explore
binding
affinities
flavonoids,
showing
formed
highest
number
polar
interactions
with
enzyme.
Additionally,
molecular
dynamics
(MD)
simulations
performed
evaluate
stability
enzyme‐inhibitor
complexes,
demonstrating
consistent
trajectory
behavior
for
compounds,
significant
energy
stabilization.
Interaction
analyses
highlighted
dominant
role
electrostatic
forces
myricetin′s
mechanism,
while
Van
der
Waals
more
prominent
chrysoeriol.
MM/PBSA
method
used
calculate
free
energies,
exhibiting
lowest
Potential
landscape
analysis
further
revealed
adopts
a
closed
conformation
when
bound
these
inhibitors,
limiting
substrate
access.
These
findings
suggest
hold
promise
clinical
applications,
particularly
managing
drug‐induced
enteropathy.
Advanced Healthcare Materials,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 1, 2025
Abstract
Computer‐aided
molecular
design
techniques
are
used
to
analyze
vitamin
K3
(VK3)
and
VK3‐hapten.
Based
on
VK3‐hapten,
a
specific
monoclonal
antibody
(mAb)
against
VK3
is
prepared
with
sensitivity
(IC
50
)
of
0.49
ng
mL
−1
.
The
recombinant
technology
investigate
the
docking
mechanism
mAb
recognition
VK3.
Then,
model
established,
amino
acid
distributions
complementarity
determining
region
regions
determined.
Hydrogen
bonding
hydrophobic
interactions
acids
further
confirmed
by
these
results,
gold
immunochromatographic
assay
(GICA)
developed
detect
recovery
in
sample
99.50%–101.12%,
showing
better
agreement
results
high‐performance
liquid
chromatography.
In
addition,
calculated
limit
detection
milk
powder,
tablets,
mixed
animal
feed
1.16,
1.18,
10.06
µg
kg
,
respectively.
concentrations
tablets
as
determined
GICA
strips
5.82
mg/tablet
1.47
mg
These
that
have
great
potential
for
detecting
actual
samples.
Expert Opinion on Therapeutic Targets,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 30, 2025
Squalene
epoxidase
(SQLE)
is
a
pivotal
enzyme
in
sterol
biosynthesis,
catalyzing
the
conversion
of
squalene
to
2,3-oxidosqualene.
Beyond
its
core
role
cholesterol
homeostasis,
SQLE
implicated
cancer,
hypercholesterolemia,
and
fungal
infections,
positioning
it
as
valuable
therapeutic
target.
We
conducted
comprehensive
literature
search
across
primary
databases
gather
vitro,
silico,
vivo
evidence
on
SQLE.
This
review
explores
enzyme's
structural
functional
features,
including
substrate
specificity
catalytic
mechanisms,
examines
inhibitor
interactions.
Computational
methods
predict
-
dynamics,
guiding
drug
design,
while
investigations
clarify
SQLE's
metabolic
disorders
tumorigenesis.
Challenges
include
resistance
study
discrepancies,
but
emerging
technologies,
such
cryo-electron
microscopy
CRISPR
editing,
offer
new
avenues
for
deeper
exploration.
an
underexplored
yet
promising
target,
with
particular
relevance
oxidative
stress,
ferroptosis,
gut
microbiota
research.
Overcoming
current
barriers
through
advanced
technologies
multidisciplinary
strategies
could
propel
SQLE-targeted
treatments
into
clinical
practice,
supporting
precision
medicine
broader
translational
applications.
ChemistryOpen,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 19, 2024
Abstract
In
this
study,
we
aimed
to
investigate
the
inhibitory
mechanisms
of
β‐glucuronidase
by
flavonoids
derived
from
Alhagi
graecorum
through
both
experimental
and
computational
approaches.
The
activity
was
assessed
using
an
in
vitro
enzyme
inhibition
assay,
where
myricetin
chrysoeriol
were
identified
as
potent
inhibitors
based
on
their
low
IC
50
values.
Kinetic
studies
conducted
determine
type,
revealing
that
compounds
exhibit
noncompetitive
β‐glucuronidase‐catalyzed
hydrolysis
PNPG.
Molecular
docking
employed
explore
binding
affinities
flavonoids,
showing
formed
highest
number
polar
interactions
with
enzyme.
Additionally,
molecular
dynamics
(MD)
simulations
performed
evaluate
stability
enzyme‐inhibitor
complexes,
demonstrating
consistent
trajectory
behavior
for
compounds,
significant
energy
stabilization.
Interaction
analyses
highlighted
dominant
role
electrostatic
forces
myricetin′s
mechanism,
while
Van
der
Waals
more
prominent
chrysoeriol.
MM/PBSA
method
used
calculate
free
energies,
exhibiting
lowest
Potential
landscape
analysis
further
revealed
adopts
a
closed
conformation
when
bound
these
inhibitors,
limiting
substrate
access.
These
findings
suggest
hold
promise
clinical
applications,
particularly
managing
drug‐induced
enteropathy.
