Abstract
An
efficient
and
novel
method
has
been
developed
for
the
synthesis
of
structurally
diverse
unsymmetrical
thiosulfonates
via
oxidative
coupling
reactions
N
‐hydroxy
aryl
sulfonamides
disulfides.
The
iodine
TBHP
system
enables
transformations
to
afford
a
variety
with
good
high
yields.
Furthermore,
large‐scale
practical
application
access
sulfonamide
have
investigated.
Notably,
present
protocol
offers
easily
accessible
materials,
wide
range
substrates,
radical
pathways,
metal‐free
conditions.
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
