International Journal of Molecular Sciences,
Journal Year:
2023,
Volume and Issue:
24(13), P. 10758 - 10758
Published: June 28, 2023
Spirocyclic
compounds
containing
heterocyclic
moieties
represent
promising
3D
scaffolds
for
modern
drug
design.
In
the
search
novel
anti-flaviviral
agents,
we
have
obtained
a
series
of
3-[N,N-bis(sulfonyl)amino]isoxazolines
spiro-annulated
cyclooctane
rings
and
assessed
their
antiviral
activity
against
tick-borne
encephalitis
(TBEV),
yellow
fever
(YFV),
West
Nile
(WNV)
viruses.
The
structural
analogs
spirocyclic
with
single
sulfonyl
group
or
1,2-annulated
ring
were
also
investigated.
Almost
all
studied
revealed
TBEV
WNV.
most
active
was
spiro-isoxazoline
derivative
p-nitrophenyl
groups
in
part
(EC50
2.0
±
0.5
μM),
while
highest
potency
WNV
found
lipophilic
substituents
moiety,
naphtyl
being
favorable
one
1.3
μM).
summary,
two
agents
based
on
N,N-bis(sulfonyl)amino]isoxazoline
proposed,
this
type
demonstrated
ChemistrySelect,
Journal Year:
2023,
Volume and Issue:
8(26)
Published: July 10, 2023
Current
treatments
for
diabetes
mellitus
are
ineffective,
as
evidenced
by
the
rise
in
cases.
This
has
forced
researchers
to
develop
novel
chemicals
drugs
block
enzyme
alpha-amylase
severe
way
treat
disease.
Many
previous
studies
were
done
determine
biological
activity
of
a
set
molecules
isolated
from
medicinal
plants.
Morocco
is
renowned
abundance
plants
it
and
traditional
medical
uses
these
plants,
which
drives
us
employ
our
cultural
heritage
variety
nation‘s
natural
resources
therapeutic
area.
In
current
study,
extensive
research
was
conducted
compile
group
phytoconstituents
derived
Moroccan
used
conventional
medicine
local
illnesses.
To
assess
stability
generated
complexes,
molecular
docking
investigated
compounds
carried
out
active
site
4
distinct
proteins.
The
remaining
with
high
negative
binding
affinity
then
subjected
ADMET
analysis
their
pharmacological
characteristics.
findings
showed
that
two
have
strong
target
proteins
may
be
orally
potential
inhibitors.
results
dynamics
MMGBSA
calculation
validate
optimal
created
complexes
(L97
studied
1HNY,
1OSE,
1UA7
1BAG).
Molecules,
Journal Year:
2024,
Volume and Issue:
29(14), P. 3366 - 3366
Published: July 17, 2024
This
work
describes
the
synthesis,
characterization,
and
in
vitro
silico
evaluation
of
biological
activity
new
functionalized
isoxazole
derivatives.
The
structures
all
compounds
were
analyzed
by
IR
NMR
spectroscopy.
4c
4f
further
confirmed
single
crystal
X-ray
their
compositions
unambiguously
determined
mass
spectrometry
(MS).
antibacterial
effect
isoxazoles
was
assessed
against
Escherichia
coli,
Bacillus
subtilis,
Staphylococcusaureus
bacterial
strains.
Isoxazole
4a
showed
significant
E.
coli
B.
subtilis
compared
to
reference
antibiotic
drugs
while
4d
also
exhibited
some
effects.
molecular
docking
results
indicate
that
synthesized
exhibit
strong
interactions
with
target
proteins.
Specifically,
displayed
a
better
affinity
for
S.
aureus,
comparison
drugs.
dynamics
simulations
performed
on
strongly
support
stability
ligand–receptor
complex
when
interacting
active
sites
proteins
from
subtilis.
Lastly,
Absorption,
Distribution,
Metabolism,
Excretion
Toxicity
Analysis
(ADME-Tox)
reveal
molecules
have
promising
pharmacokinetic
properties,
suggesting
favorable
druglike
properties
potential
therapeutic
agents.
Arabian Journal of Chemistry,
Journal Year:
2023,
Volume and Issue:
17(1), P. 105465 - 105465
Published: Nov. 19, 2023
The
search
for
novel
powerful
antimicrobial
and
antioxidant
agents
is
considered
a
dynamic
field
in
medicinal
chemistry.
In
this
context,
series
of
spiropyrazoline
indolin-3-one
congeners
were
assessed
their
vitro
bioactivities,
in-silico
studies
conducted
to
support
the
experimental
results.
screening
oxindole
against
selected
microbe
strains
(Staphylococcus
aureus
(CECT
976),
Bacillus
subtilis
(DSM
6633),
Escherichia
coli
(K12),
Candida
albicans
(ATCC
10231))
exhibited
moderate
excellent,
compared
control
standard
antibiotics
(Ampicillin,
streptomycin
fluconazole).
This
activity
was
observed
be
tightly
dependent
upon
nature
substituents
carried
by
aromatic
rings.
Moreover,
tested
compounds
showed
variable
dose-dependent
activity.
Notably,
2c,
2d
2e
remarkable
activity,
due
positive
impact
electron-donating
groups
(CH3
OCH3)
on
Density
functional
theory
(DFT)
simulations
executed
target
molecules
better
understand
structural
electronic
properties,
as
well
explain
results
obtained
from
molecular
docking
that
studied
have
good
binding
affinities
interactions
with
proteins
(catalase
compound
II
CYP51).
100
ns
dynamics
(MD)
simulation
analysis
follow
behavior
complexes
formed
between
ligand
(2CAG
5V5Z)
under
physiological
conditions
explore
evaluate
its
stability
over
time.
MD
indicated
stable
conformation
patterns
stimulating
environment
(2CAG-2e
5V5Z-2e).
Petra/Osiris/Molinspiration
(POM)
analyses
suggested
all
spiranic
cycloadducts
oral
bioavailability
pharmacokinetics
without
any
evidence
toxicity.
Taken
together,
our
findings
provide
valuable
theoretical
information
will
helpful
designing
potential
pharmacological
applications.
Heliyon,
Journal Year:
2024,
Volume and Issue:
10(21), P. e39884 - e39884
Published: Nov. 1, 2024
Congo
Red
(CR)
dye
is
classified
as
a
toxic
and
carcinogenic
substance,
posing
significant
health
environmental
risks.
To
address
this
issue,
the
adsorption
efficiency
of
CR
on
natural
bentonite
hydroxyapatite
(HA)
was
systematically
studied.
The
adsorbents
were
successfully
characterized
by
XRD,
FTIR,
SEM
analysis.
Optimization
through
Box-Behnken
method
identified
optimal
conditions
(pH
=
6.5,
initial
concentration
150
mg/L,
adsorbent
mass
1.5
g/L),
resulting
in
maximum
removal
95
%
for
HA
84
bentonite.
2.6.2.
Monte
Carlo
(MC)
simulations
provided
insights
into
spontaneous
favorable
behavior,
particularly
under
acidic
conditions,
driven
van
der
Waals
interactions.
Kinetic
studies
revealed
that
followed
pseudo-second-order
model
(R
