Current Computer - Aided Drug Design,
Год журнала:
2023,
Номер
20(3), С. 264 - 273
Опубликована: Июнь 5, 2023
Background:
Cancer
is
one
of
the
diseases
affecting
a
large
population
worldwide
and
resulting
in
death.
Finding
new
anti-cancer
drugs
that
are
target-focused
have
low
toxicity
great
importance.
Objective:
This
study
aimed
to
investigate
effects
vic-dioxime
derivatives
carrying
hydrazone
group
its
Zn(II)
complex
on
cancer
using
molecular
docking,
bioactivity
quantum
chemical
calculations.
Methods:
Molecular
docking
studies
were
performed
epidermal
growth
factor
receptor
vascular
endothelial
2
target
proteins.
Furthermore,
geometry
was
performed,
frontier
orbitals,
Mulliken
charges
electron
density
distribution
evaluated
functional
theory.
Also,
parameters
compounds
evaluated,
ADME
analysis
web-based
tools.
Results:
Higher
binding
affinity
observed
for
with
proteins
against
when
compared
LH2.
Only
had
ligand
efficiency
fit
quality
valid
range.
LH2
has
most
potent
electrophilic
ability
(acceptor)
among
other
compounds.
Moreover,
both
complexes
strongly
satisfy
Lipinski’s
rule
five.
Conclusion:
In
conclusion,
these
novel
compounds,
especially
complex,
can
be
candidates
anticancer
drug
development
which
toxicity.
Royal Society Open Science,
Год журнала:
2022,
Номер
9(11)
Опубликована: Ноя. 1, 2022
Zinc
oxide
nanoparticles
(ZnO
NPs)
have
been
successfully
prepared
using
Cocos
nucifera
leaf
extract
and
their
antimicrobial,
antioxidant
photocatalytic
activity
investigated.
The
structural,
compositional
morphological
properties
of
the
NPs
were
recorded
studied
systematically
to
confirm
synthesis.
aqueous
suspension
showed
an
ultraviolet-visible
(UV-Vis)
absorption
maxima
370
nm,
indicating
primarily
its
formation.
X-ray
diffraction
analysis
identified
with
a
hexagonal
wurtzite
structure
average
particle
size
16.6
nm.
Fourier
transform
infrared
some
biomolecules
functional
groups
in
as
responsible
for
encapsulation
stabilization
ZnO
NPs.
Energy-dispersive
desired
elemental
compositions
material.
A
flower-shaped
morphology
was
observed
by
scanning
electron
microscopy,
grain
around
15
optical
UV-Vis
spectroscopy,
band
gap
calculated
3.37
eV.
demonstrated
antimicrobial
against
T.
harzianum
S.
aureus,
zone
inhibition
14
10
mm,
respectively.
behaviour
absorbance
degradation
at
640
nm
it
discoloured
methylene
blue
dye
after
1
h,
maximum
84.29%.
Thus,
could
potentially
be
used
antibiotic
development
pharmaceutical
industries,
photocatalysts.
Heliyon,
Год журнала:
2023,
Номер
9(4), С. e15239 - e15239
Опубликована: Апрель 1, 2023
The
synthesis
and
characterization
of
two
new
Schiff
base
ligands
containing
1,2,4-triazole
moieties
their
oxovanadium(IV)
complexes
have
been
reported.
were
studied
by
ultraviolet-visible
(UV-Vis),
Fourier
transform
infrared
(FTIR),
proton
nuclear
magnetic
resonance
(1H
NMR),
electron
paramagnetic
(EPR),
X-ray
diffraction
(XRD),
conductivity
measurement,
cyclic
voltammetry
(CV),
elemental
analyses.
molar
conductance
found
to
be
relatively
low,
depicting
non-electrolytic
nature.
XRD
patterns
reveal
the
size
particles
47.53
nm
26.28
for
in
monoclinic
crystal
system.
molecular
structures,
geometrical
parameters,
chemical
reactivity,
stability,
frontier
orbital
pictures
determined
density
functional
theory
(DFT)
calculations.
theoretical
vibrational
frequencies
EPR
g-factors
(1.98)
correlate
well
with
experimental
values.
A
distorted
square
pyramidal
geometry
C2
symmetry
has
proposed
from
results
a
synergistic
manner.
antimicrobial
sensitivity
metal
assayed
vitro
against
four
bacterial
pathogens
viz.
Staphylococcus
aureus,
Escherichia
coli,
Pseudomonas
aeruginosa,
Salmonella
Typhi
showed
that
are
slightly
stronger
antibacterial
agents
than
corresponding
precursors.
binding
affinities
obtained
docking
calculations
receptor
proteins
strains
(2EUG,
3UWZ,
4GVF,
4JVD)
bases
considerable
capacity
inferring
activeness
effective
inhibition.
dynamics
simulation
protein-ligand
(4JVD-HL2)
complex
best
affinity
-12.8
kcal/mol
100
ns
acceptable
stability
docked
pose
free
energy
-15.17
±
2.29
mechanics-generalized
Born
surface
area
(MM-GBSA)
indicated
spontaneity
reaction.
outcome
research
shows
complementary
role
computational
methods
material
provides
an
interesting
avenue
pursue
exploring
triazole
based
Schiff's
its
vanadium
compounds
better
properties.
International Journal of Molecular Sciences,
Год журнала:
2024,
Номер
25(17), С. 9170 - 9170
Опубликована: Авг. 23, 2024
Phycocyanin
(PC)
is
a
naturally
occurring
green
pigment
in
Spirulina.
It
was
extracted
by
ultrasonic
extraction
using
technology,
and
its
structure
studied
IR-
NMR-spectroscopy.
Spectral
data
confirmed
the
PC
structure.
This
study
also
involves
an
silico
assessment
of
diverse
applications
PC.
Utilizing
QSAR,
PreADME/T,
SwissADME,
Pro-Tox,
this
explores
safety
profile,
pharmacokinetics,
potential
targets
QSAR
analysis
reveals
favorable
with
parent
most
metabolites
showing
no
binding
to
DNA
or
proteins.
PreADME/T
indicates
low
skin
permeability,
excellent
intestinal
absorption,
medium
supporting
oral
administration.
Distribution
suggests
moderate
plasma
protein
cautious
blood-brain
barrier
guiding
formulation
strategies.
Metabolism
assessments
highlight
interactions
key
cytochrome
P450
enzymes,
influencing
drug
interactions.
Target
prediction
unveils
targets,
suggesting
therapeutic
effects,
including
cardiovascular
benefits,
anti-inflammatory
activities,
neuroprotection,
immune
modulation.
Based
on
analysis,
holds
promise
for
various
due
safety,
bioavailability,
benefits.
Experimental
validation
crucial
elucidate
precise
molecular
mechanisms,
ensuring
safe
effective
utilization
dietary
contexts.
DFT
calculations,
geometry
optimization,
MEP
HOMO-LUMO
energy
surface,
quantum
reactivity
parameters
compound,
were
obtained
B3LYP/6-311G(d,p)
level.
integrated
approach
contributes
comprehensive
understanding
PC's
pharmacological
profile
informs
future
research
directions.
RSC Advances,
Год журнала:
2023,
Номер
13(34), С. 23819 - 23828
Опубликована: Янв. 1, 2023
Hydrazone-hydrazide-based
linkers
perform
a
crucial
role
in
environmental
as
well
biological
fields.
Such
are
employed
to
detect
exact
metal
ions
at
minute
level;
hence,
numerous
probes
available.
Even
though
thiophene-based
molecules
have
unique
position
the
medicinal
arena,
only
very
few
chemosensors
reported
based
on
such
moiety.
In
this
current
work,
novel
hydrazide-hydrazone-based
fluorogenic
molecule
5-bromo-2-hydroxy-N'-[(1E)-1-(thiophen-2-yl)ethylidene]benzohydrazide
(L)
has
been
successfully
designed
and
synthesized.
The
sensing
studies
of
L
demonstrated
ratio
metric
turn-on-enhanced
fluorescence
colorimetric
response
toward
Fe3+
Cu2+
ions,
respectively
it
was
observed
be
insensitive
various
ions.
Job
plots
revealed
that
binding
stoichiometry
is
2
:
1.
addition,
density
functional
theory
(DFT)
results
strongly
suggested
can
used
powerful
sensor
for
detection
vitro
antimicrobial
activities
were
evaluated
by
disk
diffusion
good
antibacterial
against
E.
coli.
Further,
molecular
docking
executed
with
DNA
gyrase
(PDB
ID:
1KZN)
coli
calculated
interaction
energy
value
found
-7.7
kcal
mol-1.
Finally,
docking,
fluorescence,
colorimetry
HOMO-LUMO
gap
compound
provide
new
insights
into
developing
drugs
detecting
metals
biomolecules.
Discover Chemistry.,
Год журнала:
2024,
Номер
1(1)
Опубликована: Ноя. 21, 2024
Benzothiophene,
a
sulfur-containing
heterocycle,
plays
crucial
role
in
pharmaceutical
and
biological
research
due
to
its
low
toxicity,
high
solubility,
bioavailability.
This
aromatic
structure,
comprising
six-membered
ring
fused
with
thiophene
moiety,
serves
as
key
scaffold
for
synthesizing
biologically
significant
compounds.
Benzothiophene
derivatives
exhibit
diverse
pharmacological
activities,
including
antimicrobial,
anticancer,
anti-inflammatory,
antioxidant,
antimalarial,
antidiabetic,
enzyme-inhibiting
properties.
study
utilizes
the
synthesis
of
Schiff
base
ligands
benzothiophene
moiety
build
coordination
complexes
metals.
The
electron-rich
sulfur
aromaticity
benzo[b]thiophene
core
are
well-known
their
ability
stabilise
metal
centres
have
an
impact
on
compounds'
overall
shape
reactivity.
review
focuses
advancements
activities
compounds,
emphasizing
potential
capabilities.
discussion
aims
provide
new
insights
into
development
safer
more
effective
benzothiophene-based
medicinal
drugs,
analytical
agents,
pathological
probes.
