Jurnal Kimia Riset,
Год журнала:
2023,
Номер
8(2), С. 186 - 199
Опубликована: Дек. 8, 2023
Malaria
is
a
serious
caused
by
protozoan
parasites
such
as
Plasmodium
groups
and
has
fatal
consequences
for
human
health.
The
increase
in
the
resistance
of
toward
existing
antimalarial
drugs
prompts
exploration
novel
compounds.
In
this
study,
quantitative
structure-activity
relationship
(QSAR)
analysis
using
semi-empirical
AM1
method
was
conducted
to
identify
optimal
model
that
relates
physicochemical
properties
biological
activity
chalcone
derivatives.
addition,
ADMET
prediction
molecular
docking
were
also
carried
out.
Multilinear
regression
calculations
statistical
parameters
QSAR
models
revealed
Model
4,
with
11
independent
variables,
provided
best
predictions
exhibited
robust
correlation
represented
inhibitory
concentration
(IC50).
indicated
favorable
absorption,
distribution,
metabolism,
excretion,
toxicity
properties,
particularly
B2D,
showing
promising
attributes.
Molecular
studies
targeting
5
mutated
PfDHODH
proteins
B2D’s
potential
reach
therapeutic
targets
efficiently.
It
low
scores
mutations
I
(-10.5
kcal/mol),
II
(-8.6
V
kcal/mol)
RMSD
<
2Å,
carrying
out
its
role
activity.
This
research
successfully
identifies
B2D
an
efficient
inhibitor
receptors.
Thus,
it
highly
drug.
Malacca Pharmaceutics,
Год журнала:
2023,
Номер
1(2), С. 48 - 54
Опубликована: Июль 20, 2023
This
study
explores
the
use
of
Quantitative
Structure-Activity
Relationship
(QSAR)
studies
using
genetic
algorithm
(GA)
and
LightGBM
to
search
for
acetylcholinesterase
(AChE)
inhibitors
Alzheimer's
disease.
The
uses
a
dataset
6,157
AChE
their
IC50
values.
A
model
is
trained
evaluated
classification
performance.
results
show
that
achieved
high
performance
on
training
testing
set,
with
an
accuracy
92.49%
82.47%,
respectively.
demonstrates
potential
GA
in
drug
discovery
process
findings
contribute
by
providing
insights
about
allow
more
efficient
screening
compounds
accelerate
identification
promising
candidates
development
therapeutic
use.
Plants,
Год журнала:
2023,
Номер
12(14), С. 2661 - 2661
Опубликована: Июль 16, 2023
Transdermal
delivery
devices
and
wound
dressing
materials
are
constantly
improved
upgraded
with
the
aim
of
enhancing
their
beneficial
effects,
biocompatibility,
biodegradability,
cost
effectiveness.
Therefore,
researchers
in
field
have
shown
an
increasing
interest
using
natural
compounds
as
constituents
for
such
systems.
Plants,
important
source
so-called
“natural
products”
enormous
variety
structural
diversity
that
still
exceeds
capacity
present-day
sciences
to
define
or
even
discover
them,
been
part
medicine
since
ancient
times.
However,
benefits
just
at
beginning
being
fully
exploited
modern
dermal
transdermal
Thus,
plant-based
primary
compounds,
without
biological
activity,
contained
gums
mucilages,
traditionally
used
gelling
texturing
agents
food
industry,
now
explored
valuable
cost-effective
components
biomedical
field.
Their
non-toxicity
compensate
local
availability
compositional
variations.
Also,
secondary
metabolites,
classified
based
on
chemical
structure,
intensively
investigated
wide
pharmacological
toxicological
effects.
impact
is
highlighted
detail
through
most
recent
reported
studies.
Innovative
isolation
purification
techniques,
new
drug
systems,
advanced
evaluation
procedures
presented.
Molecules,
Год журнала:
2023,
Номер
28(6), С. 2707 - 2707
Опубликована: Март 16, 2023
Bis-acyl-thiourea
derivatives,
namely
N,N'-(((4-nitro-1,2-phenylene)bis(azanediyl))
bis(carbonothioyl))bis(2,4-dichlorobenzamide)
(UP-1),
N,N'-(((4-nitro-1,2-phenylene)
bis(azanediyl))bis(carbonothioyl))diheptanamide
(UP-2),
and
N,N'-(((4-nitro-1,2-phenylene)bis(azanediyl))bis(carbonothioyl))dibutannamide
(UP-3),
were
synthesized
in
two
steps.
The
structural
characterization
of
the
derivatives
was
carried
out
by
FTIR,
1H-NMR,
13C-NMR,
then
their
DNA
binding,
anti-urease,
anticancer
activities
explored.
Both
theoretical
experimental
results,
as
obtained
density
functional
theory,
molecular
docking,
UV-visible
spectroscopy,
fluorescence
(Flu-)spectroscopy,
cyclic
voltammetry
(CV),
viscometry,
pointed
towards
compounds'
interactions
with
DNA.
However,
values
binding
constant
(Kb),
site
size
(n),
negative
Gibbs
free
energy
change
(ΔG)
(as
evaluated
UV-vis,
Flu-,
CV)
indicated
that
all
exhibited
order
UP-3
>
UP-2
UP-1.
findings
from
spectral
electrochemical
analysis
complemented
each
other
supported
analysis.
lower
diffusion
coefficient
(Do)
values,
CV
responses
compound
after
addition
at
various
scan
rates,
further
confirmed
formation
a
bulky
compound-DNA
complex
caused
slow
diffusion.
mixed
mode
interaction
seen
docking
verified
changes
viscosity
varying
concentrations.
All
compounds
showed
strong
anti-urease
activity,
whereas
UP-1
found
to
have
comparatively
better
inhibitory
efficiency,
an
IC50
value
1.55
±
0.0288
µM.
dose-dependent
cytotoxicity
against
glioblastoma
MG-U87
cells
(a
human
brain
cancer
cell
line)
followed
HEK-293
normal
embryonic
kidney
greater
both
cancerous
healthy
lines
400
cells,
while
it
no
on
line
low
concentration
range
40-120
International Journal of Molecular Sciences,
Год журнала:
2023,
Номер
24(13), С. 10827 - 10827
Опубликована: Июнь 29, 2023
This
work
describes
the
design
and
synthesis
of
new
hybrids
thienopyrimidine
sulfonamides.
The
binding
affinity
prepared
compounds
to
FGFR-1
enzyme
caspase-3
was
investigated
via
molecular
docking.
cytotoxic
effect
estimated
for
synthesized
against
human
breast
cancer
cell
lines
(MCF-7
MDA-MB231)
using
Doxorubicin
as
a
reference.
All
tested
exhibited
moderate
excellent
anticancer
efficacy
both
lines,
among
which
3b
4bi
were
best.
distinguishing
selectivity
index
values
greater
than
Doxorubicin.
influence
under
inquiry
further
examined
on
Caspase-3.
results
revealed
that
compound
showed
observed
concordance
between
anti-proliferative
activity
Caspase-3
activity.
In
respect
compounds’
apoptosis,
significantly
increased
population
late
apoptotic
cells
necrotic
cells.
silico
pharmacokinetic
investigation
best
intestinal
absorption,
BBB
permeability,
and,
along
with
4bii,
CNS
penetrability.
SAR and QSAR in environmental research,
Год журнала:
2023,
Номер
34(2), С. 91 - 116
Опубликована: Фев. 1, 2023
PLK1
is
the
key
target
for
dealing
with
different
cancer
because
it
plays
an
important
role
in
cell
proliferation.
According
to
regulation
of
OECD,
a
QSAR
model
was
developed
from
dataset
68
tetrahydropteridin
derivatives.
Three
descriptors
(maxHaaCH,
ATSC7i,
AATS7m)
were
considered
development
model.
The
reliability
and
predictability
evaluated
by
various
statistical
parameters
(r2
=
0.8213,
r2ext
0.8771
CCCext
0.9364).
maxHaaCH
descriptor
positively
correlated
pIC50
whereas,
ATSC7i
AATS7m
are
negatively
pIC50.
explains
all
structural
features
shows
good
correlation
activity.
Based
on
molecular
modelling
techniques,
five
compounds
(D1-D5)
designed.
Molecular
docking
dynamics
studies
most
active
compound
performed
PDB
ID:
2RKU.
results
present
investigation
may
be
employed
identify
develop
effective
inhibitors
treatment
PLK1-related
pathophysiological
disorders.
