Luminescence,
Journal Year:
2024,
Volume and Issue:
39(12)
Published: Dec. 1, 2024
ABSTRACT
The
study
aims
to
elucidate
the
pharmacological
mechanism
of
Rauvolfia
tetraphylla
against
breast
cancer
through
a
comprehensive,
multi‐faceted
approach.
This
includes
molecular
docking,
dynamics,
and
experimental
validation.
Initial
screening
via
ADME
analysis
network
pharmacology
identified
key
compounds
potential
targets.
Protein–protein
interaction
(PPI)
pinpointed
Yes‐associated
protein‐1
(YAP)
as
crucial
target.
Molecular
docking
revealed
that
three
compounds—ajmaline,
reserpine,
serpentine—exhibited
strong
binding
affinities
with
YAP,
scores
−6.5
−6.7
kcal/mol.
dynamics
simulations
were
conducted
assess
stability
these
interactions
further.
Experimental
validation
showed
R.
inhibited
cell
proliferation,
an
IC50
348.69
μg/mL,
while
demonstrating
cytoprotective
effects
on
Vero
cells
(IC50:
1056.23
μg/mL).
Migration
assays
indicated
88.5%
reduction
in
migration,
increased
ROS
levels
signaled
elevated
stress
cells.
Apoptosis
was
confirmed
by
AO/EtBr
staining.
In
vivo
DMBA‐induced
mouse
model
significant
tumor
growth
inhibition,
supported
changes
YAP
expression
histopathological
analysis.
These
findings
highlight
promising
therapeutic
candidate
cancer,
offering
insights
into
its
mechanisms
for
future
drug
development
clinical
applications.
Frontiers in Pharmacology,
Journal Year:
2024,
Volume and Issue:
15
Published: Jan. 30, 2024
The
present
study
was
designed
to
evaluate
the
chemical
composition,
antioxidant,
enzyme
inhibition
and
cytotoxic
properties
of
different
extracts
from
aerial
parts
V.
diversifolium
(family
Scrophulariaceae),
a
plant
that
is
native
Lebanon,
Syria
Turkey.
Six
extracts,
namely,
hexane,
dichloromethane
(DCM),
ethyl
acetate
(EtOAc),
ethanol
(EtOH),
70%
EtOH,
water
(aqueous)
were
prepared
by
maceration.
EtOH
extract
predominated
presence
rutin
(4280.20
μg
g
−1
)
p
-coumaric
acid
(3044.01
while
highest
accumulation
kaempferol-3-glucoside
(1537.38
),
caffeic
(130.13
4-hydroxy
benzoic
(465.93
recorded
in
aqueous,
EtOAc
respectively.
(46.86
mg
TE/g)
(46.33
displayed
DPPH
radical
scavenging
result.
Both
these
along
with
aqueous
one,
exerted
ABTS
result
(73.03–73.56
TE/g).
revealed
most
potent
anti-AChE
(2.66
2.64
GALAE/g)
anti-glucosidase
(1.07
1.09
mmol
ACAE/g)
activities.
efficacious
inhibiting
proliferation
prostate
cancer
(DU-145)
cells
an
IC
50
8.71
μg/mL
Selectivity
Index
3.7.
In
conclusion,
this
appraised
use
as
potential
therapeutic
source
for
future
development
phytopharmaceuticals
target
specific
oxidative
stress-linked
diseases
including
diabetes,
cancer,
cardiovascular
disease,
Alzheimer’s
disease
among
others.
Chemistry & Biodiversity,
Journal Year:
2024,
Volume and Issue:
21(3)
Published: Feb. 15, 2024
Abstract
Both
diabetes
and
cancer
pose
significant
threats
to
public
health.
To
overcome
these
challenges,
nanobiotechnology
offers
innovative
solutions
for
the
treatment
of
diseases.
However,
synthesis
nanoparticles
can
be
complex,
costly
environmentally
toxic.
Therefore,
in
this
study,
we
successfully
synthesized
Camellia
sinensis
silver
(CS‐AgNPs)
biologically
from
methanolic
leaf
extract
C.
as
confirmed
by
visual
appearance
which
exhibited
strong
absorption
at
456
nm
UV‐visible
spectroscopy.
The
fourier
transform
infrared
spectroscopy
(FTIR)
analysis
revealed
that
phytochemicals
were
coated
with
AgNPs.
Scanning
electron
microscopy
(SEM)
showed
spherical
shape
CS‐AgNPs,
a
size
15.954
nm,
while
X‐ray
diffraction
spectrometry
(XRD)
detected
20.32
nm.
Thermogravimetric
(TGA)
indicated
thermal
stability
CS‐AgNPs.
CS‐AgNPs
significantly
inhibited
ehrlich
ascites
carcinoma
(EAC)
cell
growth
53.42±1.101
%.
EAC
line
induced
mice
increased
level
serum
aspartate
aminotransferase
(AST),
alanine
transaminase
(ALT),
alkaline
phosphatase
(ALP),
however
elevated
parameter
reduced
controlled
Moreover,
streptozotocin‐induced
diabetic
model,
greatly
blood
glucose,
total
cholesterol,
triglyceride,
low‐density
lipoprotein
(LDL)
creatinine
levels.
These
findings
highlight
have
anticancer
antidiabetic
activities
could
used
promising
particles
major
pre‐clinical
clinical
trial
should
addressed
before
use
therapeutics
agents.
International Journal of Applied Pharmaceutics,
Journal Year:
2024,
Volume and Issue:
unknown, P. 176 - 193
Published: Sept. 7, 2024
Objective:
Mucuna
pruriens
(Velvet
beans)
is
a
leguminous
plant
recognised
in
Vedic
therapy
as
an
anti-Parkinsonism
agent.
The
known
the
natural
reservoir
for
levodopa.
study
aims
to
evaluate
multitarget
inhibitory
potency
of
active
constituents
present
using
silico
tools.
Methods:
phytoconstituents
were
retrieved
from
IMPPAT
database.
physicochemical
and
toxicity
parameters
evaluated
Qikprop
ProTox-3.
potential
on
enzymes
Monoamine
Oxidase-B
(MAO-B),
Acetylcholinesterase
(AChE),
Catechol-O-Methyltransferase
(COMT)
was
techniques,
including
molecular
docking,
pharmacophore
modelling,
dynamics
simulations,
conducted
with
Schrödinger
software
programs.
Results:
comply
Lipinski’s
rule
drug-likeness.
Further,
docking
studies
revealed
phytoconstituent
luteolin
acacetin
showed
promising
multitargeted
properties.
Especially
(-11.504
kcal/mol)
(-10.620
have
obtained
excellent
scores
MAO-B,
whereas
drug
levodopa
score
of-8.501
kcal/mol.
modelling
that
donor,
acceptor,
aromatic
features
are
essential
pharmacophoric
accountable
biological
activity.
simulation
generated
stability
protein-ligand
complex
found
stable
MAO-B.
Conclusion:
Based
these
findings,
result
current
can
be
used
develop
novel
luteolin-based
treating
Parkinson’s
disease
preferred
structural
modification.
However,
additional
more
comprehensive
research
required
this
compound.
Frontiers in Chemistry,
Journal Year:
2023,
Volume and Issue:
11
Published: Nov. 21, 2023
An
excessive
amount
of
multidrug-resistant
Staphylococcus
aureus
is
commonly
associated
with
actinic
keratosis
(AK)
and
squamous
cell
carcinoma
(SCC)
by
secreted
virulence
products
that
induced
the
chronic
inflammation
leading
to
skin
cancer
which
regulated
staphylococcal
accessory
regulator
(SarA).
It
worth
noting
there
currently
no
existing
published
study
reports
on
inhibitory
activity
phytochemicals
derived
from
Santalum
album
SarA
protein
through
in
silico
approach.
Therefore,
our
has
been
designed
find
potential
inhibitors
S.
album-derived
phytochemicals.
The
molecular
docking
was
performed
targeting
aureus,
CID:5280441,
CID:162350,
CID:
5281675
compounds
showed
highest
binding
energy
-9.4
kcal/mol,
-9.0
-8.6
kcal/mol
respectively.
Further,
dynamics
simulation
revealed
docked
complexes
were
relatively
stable
during
100
ns
period
whereas
MMPBSA
free
proposed
ligands
sustained
their
site.
All
three
found
be
similar
distribution
apoprotein
PCA
analysis
indicating
conformational
stability
throughout
MD
simulation.
Moreover,
all
compounds'
ADMET
profiles
positive
results,
AMES
test
did
not
show
any
toxicity
pharmacophore
also
indicates
a
closer
match
between
model
compounds.
After
comprehensive
studies
we
evolved
best
compounds,
namely,
Vitexin,
Isovitexin,
Orientin,
conducted
vitro
assay
for
further
confirmation
results
exhibited
these
strong
against
aureus.
overall
result
suggests
could
used
as
natural
lead
inhibit
pathogenesis
antibiotic
therapy
aureus-associated
humans
well.
Medicinal Chemistry,
Journal Year:
2024,
Volume and Issue:
20(7), P. 741 - 751
Published: April 25, 2024
Inflammatory
Bowel
Disease
(IBD)
encompasses
a
group
of
chronic
disorders
distinguished
by
inflammation
the
gastrointestinal
tract.
Among
these,
Crohn's
(CD)
stands
out
as
complex
and
impactful
condition
due
to
challenges
for
both
diagnosis
management,
making
it
cynosure
research.
