In silico approach of gambier extract for Diabetes Mellitus and multivariate optimization of ultrasound-assisted extraction rich polyphenol using full factorial design
Journal of Research in Pharmacy,
Год журнала:
2025,
Номер
29(1), С. 190 - 209
Опубликована: Март 3, 2025
The
gambier
leaf
from
Uncaria
gambir
(W.Hunter)
Roxb.
is
one
of
the
promising
natural
agents
as
an
antidiabetic
candidate.
Through
in
silico
approach,
study
delves
into
mechanisms
extract's
potential
compounds,
aiming
to
comprehend
molecular
underlying
its
activity.
Additionally,
investigation
was
conducted
determine
most
advantageous
outcome
extract
and
characteristics
ideal
extract.
extraction
method
used
ultrasound-assisted
(UAE).
Data
analysis
done
using
a
full
factorial
design
23
modeling
approach.
process
involved
three
key
factors:
time,
temperature,
material-solvent
ratio.
observed
responses
included
yield,
total
flavonoid
content
(TFC),
antioxidant
activity
(IC50).
Optimal
results
for
were
achieved
with
30-minute
duration
at
50°C
ratio
1:10,
which
resulted
yield
value
11.87%;
467.51
mgCE/g
(IC50)
66.01
µg/mL
desirability
0.998.
optimal
are
moisture
0.13%
drying
shrinkage
0.15.
has
been
demonstrated
contain
phenolic
flavonoids,
tannins.
validation
condition
obtained
95%
PI
low
high.
Network
pharmacology
identified
five
compounds
target
proteins
associated
treating
type
2
diabetes
mellitus.
Molecular
docking
indicated
that
interactions
between
SRC
receptor
nicotiflorin,
AKT1,
well
TNF
procyanidin
B2,
have
biological
treatment
Язык: Английский
In Silico Insights into the Inhibition of ADAMTS-5 by Punicalagin and Ellagic Acid for the Treatment of Osteoarthritis
International Journal of Molecular Sciences,
Год журнала:
2025,
Номер
26(9), С. 4093 - 4093
Опубликована: Апрель 25, 2025
ADAMTS-5
(aggrecanase-2)
is
a
major
metalloprotease
involved
in
regulating
the
cartilage
extracellular
matrix.
Due
to
its
role
removing
aggrecan
progression
of
osteoarthritis
(OA),
often
regarded
as
potential
therapeutic
target
for
OA.
Punicalagin
(PCG),
polyphenolic
ellagitannin
found
pomegranate
(Punica
grunatum
L.),
and
ellagic
acid
(EA),
hydrolytic
metabolite
PCG,
have
been
widely
investigated
disease-modifying
drugs
(DMOADs)
due
their
potent
antioxidant
anti-inflammatory
properties,
but
interaction
with
has
yet
be
determined.
In
this
study,
molecular
docking
simulations
were
used
predict
enzyme-inhibitor
binding
interactions.
The
results
suggest
that
both
compounds
may
able
bind
within
active
site
via
formation
H
bonds
interactions
between
ligand's
aromatic
rings
hydrophobic
residue
enzyme
inhibition
constants
183.3
µM
1.13
PCG
EA,
respectively.
Biochemical
activity
against
recombinant
human
was
assessed
using
dimethylmethylene
blue-based
assay
determine
residual
sulfated
glycosaminoglycan
(sGAG)
porcine
articular
cartilage.
Although
loss
could
not
attributed
ADAMTS-5,
sGAG
effectively
persevered
by
EA.
conversion
EA
enzyme-catalyzed
hydrolysis
then
liquid
chromatography-mass
spectroscopy
use
prodrug-proactive
pair
development
drug
delivery
systems
arthritic
synovial
joints.
Язык: Английский
Anti-inflammatory ability of licorice (Glycyrrhiza glabra) root extract in cyclooxygenase-2 enzyme inhibition: In silico study
World Journal of Advanced Research and Reviews,
Год журнала:
2024,
Номер
21(1), С. 1798 - 1804
Опубликована: Янв. 21, 2024
Background:
Inflammation
represents
the
body's
natural
response
to
injury,
which
can
be
induced
by
chemical,
physical,
or
biological
agents.
Current
approaches
managing
inflammatory
conditions
involve
addressing
primary
etiological
factors
and
administering
anti-inflammatory
medications
like
Nonsteroid
Anti
Inflammatory
Drugs
(NSAIDs)
in
inhibiting
cyclooxygenase
2
(COX-2).
However,
data
from
2021
reveals
that
78.8%
of
patients
experience
gastritis
as
a
side
effect
such
treatment.
Licorice
root
extract
(LRE)-an
ayurvedic
plants
emerges
promising
alternative
due
its
potent
properties
attributed
presence
glycyrrhizin,
constituting
between
2%
25%
dry
weight.
Objectives:
To
find
out
determine
molecular
inhibition
compound
LRE
against
COX-2
enzyme.
Method:
The
process
involves
isolating
active
constituents
using
pubchem
BioVia
application,
isolation
site
exploring
RCSB
PDB
isolate
it
PyMol
engaging
docking
simulations
PyRx.
Results
discussions:
Cyclooxygenase-2
(COX-2)
pivotal
enzymatic
orchestrator
intricately
woven
into
fabric
cascade.
stands
at
forefront
prospective
candidates
realm
drug
development,
buoyed
remarkable
attributes.
Regarding
∆Gbind
value,
tests
show
compounds
inhibit
better
than
arachidonic
acid
mefenamic
acid.
Six
outperform
reference
compounds,
indicating
potential
capabilities.
Other
activity,
RMSD
values
affirm
accuracy
silico
predictions.
Conclusion:
had
oral
topical
drugs
through
with
best
anti-inflammation
ability
is
18β‐glycyrrhetic
Язык: Английский
Molecular Docking analysis of the antibacterial effect of pomegranate (Punica granatum) fruit molasses bioactive compounds
Deleted Journal,
Год журнала:
2024,
Номер
46(2), С. 90 - 95
Опубликована: Июль 1, 2024
Pomegranate
molasses
is
a
one
of
functional
element
that
has
generated
extensive
scientific
attention
in
the
search
for
effective
bioactive
natural
compounds.
The
in-silico
effects
pomegranate
on
foodborne
pathogens
were
investigated
using
molecular
docking
analysis,
crystal
structures
E.
coli
topoisomerase
II
DNA
gyrase
B
as
target
model.
On
ATP-active
pocket
gyrase,
binding
affinities
and
interactions
alliance
acid,
gallic
punicalagin,
punicalin
examined.
According
to
findings,
novobiocin
had
score
-6.30
Kcal/mol,
whereas
components
(punicalagin,
punicalin,
gallagic
ellagic
acid)
adopted
best
style
with
-7.2
-9.8
Kcal/mol.
Our
findings
suggested
could
provide
powerful
antibacterial
agents
inhibitors
via
unique
structural
properties
address
antimicrobial
resistance.
They
are
being
further
biocontrol
agent.
Язык: Английский
Computational exploration of palmitoyl-protein thioesterase 1 inhibition by Juniperus phoenicea L. for anti-dementia treatment
Journal of Taibah University Medical Sciences,
Год журнала:
2024,
Номер
19(6), С. 1165 - 1180
Опубликована: Дек. 1, 2024
Dementia,
a
growing
concern
globally,
affects
more
than
55
million
people-a
number
projected
to
rise
152
by
2050.
Current
medications
target
Alzheimer's
disease,
the
most
prevalent
form
of
dementia.
This
study
investigated
Juniperus
phoenicea
L.,
plant
used
in
traditional
Chinese
medicine,
as
potential
inhibitor
palmitoyl-protein
thioesterase
1
(PPT1),
an
enzyme
associated
with
J.
phytochemicals
were
subjected
silico
docking
against
PPT1
(PDB
ID:
1EH5).
Docking
simulations
performed
YASARA
Structure
VINA
scoring.
Top-ranked
ligands
ADMET
analysis
(admetlab
2.0,
Protox
3.0)
and
PASS
bioactivity
prediction.
Stability
reactivity
analyzed
DFT
calculations
(Gaussian
09),
500
ns
MD
(YASARA
Structure,
AMBER
14
force
field)
assess
protein-ligand
complex
stability.
MM-PBSA
was
calculate
binding
free
energies.
The
identified
amentoflavone
(-9.6
kcal/mol)
top
hit,
followed
ferruginol
quercetin
3-O-pentoside.
Amentoflavone
formed
interactions
(19)
PPT1.
In
toxicity
predicted
3-O-pentoside
be
safe,
whereas
violated
Pfizer
rule.
server
indicated
higher
probability
activity
for
(0.423)
(0.287)
dementia
treatment.
revealed
similar
electronic
properties
both
ligands,
although
showed
slightly
favorable
values.
demonstrated
that
amentoflavone,
compared
galantamine,
had
superior
stability
pocket.
aimed
at
identifying
inhibitors
from
phytochemicals,
given
is
developing
new
medications.
Our
findings
promising
candidate
further
investigation.
These
warrant
research
validate
this
compound's
Язык: Английский