ACS Omega,
Год журнала:
2024,
Номер
10(1), С. 1643 - 1656
Опубликована: Дек. 25, 2024
The
present
work
focuses
on
a
newly
synthesized
pyrazolo[3,4-b]pyridine
prepared
by
formal
[3
+
3]
cycloaddition
using
copper(II)
acetylacetonate
as
the
catalyst;
efficient
and
effective
mild
reactions
with
high
yields
were
obtained
this
method.
compounds
identified
FT-IR,
1H
13C
NMR,
mass
spectra
(m/z)
analyses.
(2a–l)
screened
for
several
in
vitro
silico
activities.
Compound
2g
showed
impressive
inhibitory
activities
against
methicillin-resistant
Staphylococcus
aureus
(MIC:
2
μg/mL),
vancomycin-resistant
Enterococci
8
piperacillin-resistant
Pseudomonas
aeruginosa,
extended-spectrum
beta-lactamase-producing
Escherichia
coli
4
μg/mL)
compared
to
positive
control,
ciprofloxacin.
Compared
standard
doxorubicin,
compound
had
higher
efficacy
HepG2
cancer
cell
line,
GI50
value
of
0.01
μM.
highly
active
was
investigated
molecular
docking,
density
functional
theory
calculations
(DFT),
SwissADME
physicochemical
properties.
docking
score
(−8.5
vs
−7.3
−10.0
−8.4
kcal/mol).
In
2g,
energy
gap
0.17
eV,
determined
DFT
calculations.
properties
all
SwissADME.
Overall,
exhibited
promising
antibacterial
cytotoxic
PLoS ONE,
Год журнала:
2024,
Номер
19(9), С. e0298232 - e0298232
Опубликована: Сен. 19, 2024
The
objective
of
this
study
was
to
develop
pyrazolidine-3,5-dione
derivatives
with
potential
as
environmentally
friendly
pesticides
for
pest
control,
specifically
focusing
on
their
efficacy
larvicidal
agents.
A
novel
one-pot
synthesis
multicomponent
(
1a-m
)
accomplished
via
the
grindstone
method
using
Cu(II)tyrosinase
enzyme
a
catalyst
under
mild
reaction
conditions,
yielding
84%–96%.
synthesised
were
characterized
various
spectroscopic
methods
(mass
spectrometry,
elemental
analysis,
FT-IR,
and
1
H
13
C
NMR).
NMR
characterisation
DMSO-
d
6
solvent.
antifeedant
activities
compounds
screened
in
silico
computational
studies
performed.
activity
against
Culex
quinquefasciatus
Oreochromis
mossambicus
evaluated.
Among
compounds,
compound
1c
demonstrated
superior
(LD
50
:
9.7
μg/mL)
.
compared
permethrin
17.1
μg/mL).
Regarding
activity,
1a
,
1e
1f
1j
1k
exhibited
100%
mortality
at
100
μg/mL.
Molecular
docking
analysis
performed
assess
binding
capacity
mosquito
odorant-binding
protein
(3OGN)
from
results
revealed
that
had
score
-10.4
kcal/mol,
surpassing
standard
(-9.5
kcal/mol).
Furthermore,
DFT
calculations
conducted
acquire
theoretical
data
aligned
experimental
FT-IR
results.
According
research,
demonstrates
promising
larvae
Research Square (Research Square),
Год журнала:
2025,
Номер
unknown
Опубликована: Апрель 24, 2025
Abstract
Background
Encephalitis,
an
inflammatory
disorder
of
the
brain
caused
by
infections
or
autoimmune
responses,
is
still
a
major
global
health
concern
due
to
its
high
morbidity,
mortality,
and
long-term
neurological
consequences.
The
available
therapy
alternatives
are
usually
confined,
conventional
drug
discovery
procedures
both
resource-intensive
time-consuming.
These
challenges
underscore
critical
need
for
novel
tools
speed
up
development,
which
could
revolutionize
treatment
regimens
enhance
results
impacted
people
globally.
Objective
To
identify,
optimize
&
selection
TNF-α
inhibitors
as
anti-encephalitis
candidates
using
in
silico
assisted
design
approach.
Method
Computer-aided
(CADD)
tool
identifying
potential
through
ability
simulate
molecular
interactions,
predict
drug-target
affinities,
pharmacokinetic
properties
with
dynamics
simulation.
In
this
study,
we
have
employed
comprehensive
method
find
effective
therapeutic
compounds
that
targets
receptor
in
encephalitis.
Result
An
screening
nearly
600
isatin
derivatives
were
conducted
data
from
PubChem
database.
It
was
carried
out
Lipinski
rule
five
addition
other
criteria.
After
filtering,
48
Isatin
selected,
six
binding
affinities
exceeding
−
8.0
kcal/mol
identified
candidates.
Additionally
it
subjected
ADME
analysis
Swiss
software.
Every
contender
demonstrated
greater
affinity
actively
crossed
BBB.
Protein-ligand
complexes
(MD)
simulations
CABS-flexV2.0
iMOD
server
order
assess
root-mean-square
fluctuations
(RMSFs)
quantify
protein
stability
respectively.
Conclusion
Hence,
concluded
higher
cross
BBB
values
showed
agents.
We
performed
docking
studies,
ADMET
MD
simulation
all
selected
found
G5,
G17,
G48,
G15,
G3
G18
better
score
against
TNF-α
contrast
standard
Acyclovir.
Prospects in Pharmaceutical Sciences,
Год журнала:
2024,
Номер
22(4), С. 168 - 187
Опубликована: Дек. 30, 2024
In
this
study,
some
1,2-dihydroquinoline
derivatives,
which
have
not
been
synthesized
before,
were
designed,
and
their
usability
in
the
treatment
of
multiple
sclerosis
(MS)
was
investigated.
Firstly,
a
docking
study
conducted
between
designed
molecules
target
proteins
(3PP4,
6OBD,
7YXA,
7TD4)
that
interact
with
drugs
(International
Nonproprietary
Name
(INN):
Ocrelizumab,
Alemtuzumab,
Siponimod)
used
MS.
ADME
(absorption,
distribution,
metabolism,
excretion)
properties
(Boiled
Egg
graph,
bioavailability
radar,
physicochemical
properties,
lipophilicity,
water
solubility,
pharmacokinetics,
drug
similarity,
medicinal
chemistry)
analyzed.
Bioactivity
score,
drug-likeness
toxicity
risks
(mutagenic,
tumorigenic,
irritant,
reproductive
effective,
fathead
minnow
LC50
(96
hours),
daphnia
magna
(48
oral
rat
LD50),
bioconcentration
factor,
density
values
calculated.
Quantum
mechanical
parameters
include
highest
occupied
molecular
orbital
energy
(EHOMO),
lowest
unoccupied
(ELUMO),
chemical
potential
(μ),
electron
affinity
(EA),
global
softness
(S),
hardness
(η),
ionization
(IP),
total
energy,
dipole
moments,
electrophilicity
(ω)
also
calculated
for
all
molecules.
As
result
data
obtained
from
these
studies,
(7-(diethylamino)-1,2-dihydroquinolin-3-yl)(6-(diethylamino)-2,3-dihydro-1H-indazol-1-yl)methanone
determined
to
be
most
ideal
molecule
can
as
pharmaceutical
active
ingredient
Bond
angles,
bond
lengths,
Mulliken
atomic
charges,
electrostatic
(MEP)
molecule,
structure
explained
multifaceted
way.
Abstract
In
this
study,
veratrylidenehydrazide
was
isolated
from
Wedelia
biflora
,
and
compounds
(
1a
2a
3a–j
)
were
synthesised
to
evaluate
their
larvicidal
antifeedant
activities.
Veratrylidenehydrazide
verified
using
GC‐MS.
The
analogues
via
a
condensation
method
with
yield
range
71%–92%.
characterised
through
FT–IR,
1
H
NMR,
13
C
mass
spectrometry,
elemental
analysis.
GC‐MS
Natural
compound
the
screened
for
activity
against
Culex
quinquefasciatus
.
of
3g
found
be
highly
active,
while
low
toxicity
observed
Oreochromis
mossambicus
nontarget
aquatic
species
compared
natural
veratrylidenehydrazide.
Compound
exhibited
higher
binding
affinity
(−8.8
kcal/mol)
standard
temephos
(−4.5
kcal/mol),
equipotential
permethrin
(−9.1
diflubenzuron
(−8.5
kcal/mol).
Lead
molecules
have
properties,
use
as
insecticides
makes
them
important.
