Natural Product Research,
Год журнала:
2024,
Номер
unknown, С. 1 - 10
Опубликована: Дек. 27, 2024
To
discover
biorational
natural
product-based
pesticides,
a
series
of
paeonol
ester
derivatives
containing
Schiff
base
(6a-j,
7i,j,
8i,j,
and
9i,j)
were
prepared,
their
structures
well
characterised
by
1H
NMR
HRMS.
Furthermore,
bioactivities
these
compounds
as
anti-oomycete
anti-fungal
agents
against
two
serious
agricultural
diseases,
Phytophthora
capsici
Fusarium
graminearum
we
assessed.
Amongst
evaluated
compounds,
1)
Compounds
6a
6e
displayed
good
P.
capsici,
with
EC50
values
116.50
88.86
mg/L,
respectively.
2)
7i
exhibited
prominent
F.
graminearum,
66.73
29.33
3)
This
study
suggested
that
the
introduction
nitro
at
C5
position
could
improve
its
bioactivity
graminearum.
The
results
this
pave
way
for
further
design
development
plant
anti-oomycetes
in
crop
protection.
Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Фев. 13, 2025
In
this
paper,
several
graph-based
descriptors
are
applied,
including
some
extended
energies,
such
as
Sombor
and
Banhatti
for
the
prediction
of
important
thermodynamic
properties
BHC.
fact,
strong
relationships
observed
between
energies
many
that
include
boiling
point,
Kovats
retention
index,
formation
enthalpy
entropy,
octanol-water
partition
coefficient,
acentric
factor.
These
results
evidence
can
be
employed
a
rapid
reliable
tool
properties.
This
method
opens
new
avenue
applications
in
material
design,
molecular
stability
analysis,
optimization
industrial
processes.
Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Янв. 6, 2025
In
this
article,
we
present
the
concept
of
extended
Seidel
energy
by
employing
a
generalized
matrix
to
study
various
molecular
properties,
including
Kovats
retention
index,
boiling
point,
enthalpy
formation,
entropy,
acentric
factor,
and
octanol-water
partition
coefficient.
Our
research
broadens
scope
matrices
in
graph
theory,
with
particular
emphasis
on
Sombor
energy,
reduced
average
Banhatti
energy.
We
examined
correlation
these
graph-based
descriptors
thermodynamic
properties
Benzenoid
hydrocarbons
(BHC),
uncovering
strong
relationships
between
indices
different
attributes.
These
results
provide
valuable
insights
into
predictive
potential
energies
modeling
behavior
polycyclic
aromatic
hydrocarbons.
Frontiers in Chemistry,
Год журнала:
2025,
Номер
13
Опубликована: Фев. 28, 2025
Introduction
Cancer
is
a
complex
group
of
diseases
characterized
by
the
uncontrolled
growth
and
spread
abnormal
cells
in
body.
These
can
invade
nearby
tissues
organs,
or
they
may
metastasize
to
other
parts
body
through
bloodstream
lymphatic
system.
Methods
In
this
study,
eight
novel
pyrimidine-morpholine
hybrides
(
2a-2h
)
were
designed
synthesized
based
on
molecular
hybridization
approach
identify
potent
cytotoxic
agents.
Spectroscopic
methods,
including
infrared
spectroscopy
(IR),
proton
carbon
nuclear
magnetic
resonance
1
HNMR
&
13
CNMR),
mass
spectrometry,
employed
confirm
structures
compounds.
The
effects
derivatives
evaluated
against
cancerous
cell
lines,
MCF-7
SW480,
using
MTT
assay.
Results
discussion
It
was
demonstrated
that
all
had
appropriate
potential
with
IC
50
range
5.12–117.04
μM.
Compound
2g
identified
as
most
compound,
exhibiting
values
5.10
±
2.12
μM
19.60
1.13
toward
SW480
respectively.
Cell
cycle
analysis
showed
could
induces
phase
arrest
breast
cancer
cells.
apoptosis
assay
induction
line.
biological
activity
compounds
confirmed
docking
studies.
DFT
for
2h
conducted
at
B3LYP/6-31+G**
level
theory.
concluded
both
thermodynamically
kinetically
more
stable
than
.
Moreover,
interpretation
ADME
(Absorption,
Distribution,
Metabolism,
Excretion)
indicates
these
new
series
possess
acceptable
prognostic
physicochemical
properties.
serve
promising
candidates
further
investigation
anticancer
Archiv der Pharmazie,
Год журнала:
2025,
Номер
358(4)
Опубликована: Апрель 1, 2025
ABSTRACT
Malononitrile,
modified
hydrazine,
and
quinoline
aldehyde
were
combined
in
a
one‐pot
reaction
under
microwave
irradiation
to
create
the
medicinally
significant
family
of
heterocyclic
scaffolds,
quinoline,
coumarin,
thiazole,
pyrazole
4‐carbonitrile
derivatives
with
help
green
solvent
as
water.
WELPSA
(water
extract
lemon
peel‐soaked
ash)
is
used
speed
up
solvent‐free
environment,
according
more
environmentally
friendly
protocols.
This
methodology
offers
several
advantages
like
short
duration,
synthesis,
high
yield,
no
need
for
chromatographic
techniques,
catalyst
recyclability
five
cycles,
so
on.
Synthesized
evaluated
anticancer
potential
against
lung
(A549)
breast
cancer
cell
lines.
Among
tested
compounds,
4i
4j
exhibited
remarkable
activities.
Further
investigations
using
Annexin
V
staining
flow
cytometry
revealed
that
both
compounds
effectively
induced
apoptosis
A549
cells.
Compound
was
subjected
molecular
docking
dynamic
studies
understand
basis
their
activity,
which
demonstrated
strong
interaction
target
protein
1m17,
providing
insights
into
its
mechanism
action.
These
findings
highlight
promising
candidates
drug
development.
