Synthetic Communications,
Год журнала:
2024,
Номер
54(21), С. 1842 - 1856
Опубликована: Окт. 6, 2024
Cancer
affects
millions
of
people
worldwide.
PDK1
enzyme
(co-crystallized
with
BIM-1)
controls
the
proliferation
breast
cancer
cells.
Aiming
to
resemble
BIM-1's
binding,
quinoline-based
pyrimidinediones
and
thiazolidinediones
were
synthesized
starting
from
2-chloro-3-formylquinoline.
Compared
doxorubicin
(reference),
in
vitro
antiproliferative
activity
against
MCF7
HCT116
cell
lines
showed
most
potency
thiobarbiturate
3
thiazolidinedione
4.
In
silico
molecular
docking,
DFT,
pharmacokinetics
simulations
supported
findings.
The
docking
analysis
toward
that
amino
acids
interacting
co-crystallized
ligand
(BIM-1)
successfully
bonded
our
docked
substances,
especially
highest
S-score
closer
BIM-1.
DFT
calculations,
this
compound
exhibited
lowest
energy
gap
softness
leading
more
response
radical
surface
interactions.
compounds
significant
high
electrophilicity
values.
ADME
its
desirable
drug-likeness
oral
bioavailability.
This
work
may
contribute
developing
new
potent
agents.
RSC Advances,
Год журнала:
2024,
Номер
14(38), С. 27935 - 27947
Опубликована: Янв. 1, 2024
Antiviral
screening
of
hydroxyquinoline-pyrazoles
against
SARS-CoV-2,
MERS-CoV,
and
HCoV-229E
revealed
potent
inhibition
SARS-CoV-2
at
lower
concentrations,
highlighting
their
promise
as
therapeutic
candidates
this
highly
pathogenic
virus.
RSC Advances,
Год журнала:
2024,
Номер
14(26), С. 18417 - 18430
Опубликована: Янв. 1, 2024
Tetrahydrobenzo[
b
]thiophenes
were
prepared
and
supported
with
in
silico
analyses.
In
vitro
antiproliferative
results
displayed
the
highest
potency
of
imide
5,
Schiff
base
11,
phthalimido
12
candidates
against
MCF7
HePG2
cancer
cell
lines.
Journal of Biochemical and Molecular Toxicology,
Год журнала:
2025,
Номер
39(1)
Опубликована: Янв. 1, 2025
ABSTRACT
Researchers
are
actively
looking
for
novel
anticancer
medications
because
cancer
is
one
of
the
leading
causes
mortality
worldwide.
A
fascinating
area
study
in
medicinal
chemistry
screening
antioxidants
medicines,
as
have
lately
been
used
therapeutic
candidates
to
combat
a
variety
ailments
aerobic
species.
Additionally,
pyrazole‐based
heterocycle
synthesis
productive
approach
drug
development
process.
To
ascertain
molecular
geometry
and
frontier
orbital
analysis,
DFT
simulation
produced
compounds
was
conducted.
Compound
7
showed
lowest
energy
gap
hardness,
while
compound
had
maximum
softness.
Therefore,
few
quinazoline,
benzimidazole,
tetrazinethione
derivatives
based
on
pyrazoles
that
were
synthesized
our
earlier
work
exhibited
antioxidant
qualities
tested
their
vitro
antiproliferative
activity
against
MCF7
HCT116
cell
lines.
The
two
lines
most
effectively
inhibited
by
sulfonamide
tetrazinethione.
docking
toward
CDK2
protein
specified
best
score
followed
derivative
4
,
compared
doxorubicin
roscovitine
(kinase
inhibitor).
Most
amino
acids
interacting
with
these
involved
interaction
co‐crystallized
ligand.
Their
favorable
oral
bioavailability
drug‐likeness
characteristics
demonstrated
modeling
pharmacokinetics
investigation.
This
research
could
help
create
drugs
both
efficient
selective.
RSC Advances,
Год журнала:
2025,
Номер
15(11), С. 8443 - 8455
Опубликована: Янв. 1, 2025
A
series
of
novel
s
-triazine-isatin
hybrids
7a–f
were
synthesized
and
characterized
both
experimentally
computationally
for
their
DNA
binding
interactions.
