ChemistrySelect,
Journal Year:
2024,
Volume and Issue:
9(44)
Published: Nov. 1, 2024
Abstract
This
study
involves
the
synthesis
of
a
series
dimethyl
substituted
novel
aurones,
featuring
1,2,3‐triazole
as
an
integral
structure.
All
newly
synthesized
compounds
were
thoroughly
characterized
using
various
spectroscopic
tools
and
also
subjected
to
computational
analysis
utilizing
DFT/B3LYP
methodology,
which
involved
determination
frontier
molecular
orbital
energy
values
computation
quantum
chemical
parameters.
Further
their
impact
on
cell
viability
cytotoxic
activity
adenocarcinoma
gastric
line
(AGS)
was
investigated
cell‐based
MTT
assay.
Compounds
6d,
6o
6p
displayed
significant
activity,
reducing
greater
extent
with
IC
50
9.74,
20.09,
5.92
µM,
respectively
even
better
than
standard
chemotherapeutic
drug
leucovorin
(IC
=
30.8
µM).
In
addition,
all
screened
for
extracellular
enzymatic
assay
through
in
vitro
results
compound
6n
emerged
efficient
inhibitor
amylase
(%
inhibition
51.92)
trypsin
68.36),
whereas
activation
is
observed
lipase
269.48).
silico
docking
conducted
assess
interactions
between
proteins
ligands,
revealing
binding
patterns
receptor
proteins.
Chemistry & Biodiversity,
Journal Year:
2024,
Volume and Issue:
21(2)
Published: Jan. 9, 2024
Many
people
around
the
world
suffer
from
malaria,
especially
in
tropical
or
subtropical
regions.
While
malaria
medications
have
shown
success
treating
there
is
still
a
problem
with
resistance
to
these
drugs.
Herein,
we
designed
and
synthesized
some
structurally
novel
benzotriazole-β-lactams
using
2-(1H-benzo[d][1,2,3]triazol-1-yl)acetic
acid
as
key
intermediate.
To
synthesize
target
molecules,
ketene-imine
cycloaddition
reaction
was
employed.
First,
The
of
1H-benzo[d][1,2,3]triazole
2-bromoacetic
aqueous
sodium
hydroxide
yielded
acid.
Then,
treatment
tosyl
chloride,
triethyl
amine,
Schiff
base
provided
new
β-lactams
good
moderate
yields.The
formation
all
cycloadducts
confirmed
by
elemental
analysis,
FT-IR,
NMR
mass
spectral
data.
Moreover,
X-ray
crystallography
used
determine
relative
stereochemistry
4a
compound.
vitro
antimalarial
activity
test
conducted
for
each
compound
against
P.
falciparum
K1.
IC
Frontiers in Chemistry,
Journal Year:
2025,
Volume and Issue:
13
Published: Feb. 3, 2025
The
photophysical
properties
of
tris(polypyridyl)ruthenium(II)
complex
[Ru(dmbpy)
3
]
2+
[dmbpy
=
4,4′-dimethyl-2,2′-bipyridine]
were
investigated
and
compared
with
[Ru(bpy)
following
both
experimental
computational
approaches.
variations
in
the
electronic
ground
excited
states
determined
by
density
functional
theory
(DFT)
methods,
their
effects
on
anticancer,
antioxidant,
antimicrobial
activities
also
evaluated
molecular
docking
dynamic
simulation
studies.
potential
these
complexes
to
serve
as
bioanalytes
was
ability
bind
quinones,
well-known
electron
mediators
numerous
light-driven
reactions.
Following
above,
anticancer
against
breast
cancer-related
proteins.
results
revealed
that
possesses
comparable
antioxidant
.
physical,
electronic,
biological
this
depend
nature
ligands
medium
investigation.
Herein,
applications
clinical
diagnostics
antioxidants
therapeutic
agents
evaluated.
Chemical Biology & Drug Design,
Journal Year:
2025,
Volume and Issue:
105(2)
Published: Feb. 1, 2025
ABSTRACT
Various
substituted
benzothiazole‐thiadiazole‐based
ketones
4a‐i
and
6a‐c
were
synthesized
characterized
by
the
IR,
NMR,
MS
spectral
data.
The
DFT
study
of
4
6
displayed
matched
configurations
their
HOMO
LUMO,
with
exception
nitrophenyl
derivatives,
whose
extended
over
entire
molecule.
Meanwhile,
antiproliferative
effectiveness
produced
was
evaluated
against
diverse
cell
lines
compared
reference
drug
Erlotinib.
exhibited
variable
inhibitory
effects,
for
example,
ketone
6a
has
most
potent
activity
versus
Panc‐1
(IC
50
=
9.34
±
0.18
μM),
whereas
4i
showed
proper
HepG2
10.91
0.23
4a
strong
MCF‐7
cells
5.66
0.16
μM).
Moreover,
H5N1
antiviral
efficacy
assessed
via
a
plaque
reduction
assay,
using
amantadine
as
drug.
Ketones
2a
,
4e
4g
100%
inhibition,
while
lowest
toxic
concentration
(TC
61
μg/μL).
Furthermore,
molecular
docking
results
revealed
that
had
highest
binding
score
owing
to
several
interactions
amino
acids
1JU6
residues.
Finally,
SwissADME
analysis
provides
key
insights
into
pharmacokinetic
properties.
Chemical Biology & Drug Design,
Journal Year:
2025,
Volume and Issue:
105(3)
Published: March 1, 2025
ABSTRACT
Twelve
thiazole‐pyrazole
analogues
4
,
6
and
8
were
synthesized
by
introducing
various
pyrazole
systems
into
the
core,
2‐((4‐acetylphenyl)amino)‐4‐methylthiazole
(
2
),
through
many
synthetic
approaches.
The
density
functional
theory
(DFT)
study
of
revealed
coincided
configurations
their
highest
occupied
lowest
unoccupied
molecular
orbitals
(HOMO
LUMO),
except
for
nitro
derivatives,
in
which
intramolecular
charge‐transfer
(CT)
may
be
denoted
as
π
→
π*
n
π*.
In
addition,
vitro
antiproliferative
efficacy
towards
some
cancer
cell
lines
was
examined
(Panc‐1,
HT‐29,
MCF‐7)
non‐cancerous
(WI‐38),
using
Dasatinib
(Reference).
4c
4d
demonstrated
most
potent
anticancer
effect,
particularly
against
Panc‐1
MCF‐7
cells.
Moreover,
antiviral
activity
H5N1,
a
plaque
reduction
assay,
showed
that
analogue
6a
exhibited
(100%
inhibition
TC
50
=
61
μg/μL),
comparable
to
reference
drug
amantadine
(TC
72
μg/μL,
100%
inhibition).
Furthermore,
docking
disclosed
range
interactions,
such
H‐bonding
π‐π
stacking,
with
binding
affinities
between
−4.8558
−
8.3673
kcal/mol.
Additionally,
SwissADME
predictions
indicated
possess
promising
drug‐like
characteristics,
but
4a–d
8c
inadequate
solubility
bioavailability,
restricts
use
viable
oral
medications.
