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.
Crystals,
Год журнала:
2022,
Номер
12(7), С. 990 - 990
Опубликована: Июль 16, 2022
Flavonoids
from
natural
products
are
well-identified
as
potential
antiviral
agents
in
the
treatment
of
SARS-CoV-2
(COVID-19)
infection
and
related
diseases.
However,
some
major
species
flavonoids
Chinese
traditional
folk
medicine,
such
Artemisia
argyi
(A.
argyi),
have
not
been
evaluated
yet.
Here,
we
choose
five
obtained
A.
argyi,
namely,
Jaceosidin
(1),
Eupatilin
(2),
Apigenin
(3),
Eupafolin
(4),
5,6-Dihydroxy-7,3′,4′-trimethoxyflavone
(5),
compared
to
well-studied
Baicalein
(6),
inhibitors
analogs
for
COVID-19
by
computational
modeling
strategies.
The
frontier
molecular
orbitals
(FMOs),
chemical
reactivity
descriptors,
electrostatic
surface
(ESP)
were
performed
density
functional
theory
(DFT)
calculations.
Additionally,
these
docked
on
main
protease
(PDB:
6LU7)
evaluate
binding
affinities.
Computational
analysis
predicted
that
all
compounds
show
a
high
affinity
might
serve
SARS-CoV-2,
among
which
compound
(5)
exhibits
least
energy
(−155.226
kcal/mol).
could
be
enhanced
increasing
electron
repulsion
due
valence
shell
pair
model
(VSEPR).
Consequently,
significant
ability
reduce
deterioration
terms
DFT
calculations
docking.
Applied Organometallic Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Окт. 16, 2024
ABSTRACT
As
a
result
of
the
Schiff
base
condensation
reaction
between
carbohydrazide
and
4‐aminoacetophenone,
novel
HL
ligand
[(
Z
)‐
N
′‐((
)‐1‐(4‐aminophenyl)ethylidene)‐2‐(1‐(4‐aminophenyl)ethylidene)hydrazine‐1‐carbohydrazide]
three
coordination
compounds
were
successfully
obtained
with
formulas
[Co
2
(L)(Cl)
3
(H
O)].Cl,
[Ni
O)
].Cl.H
O,
[Pd
(HL)(Cl)(H
structures
analyzed
using
analytical
spectroscopic
techniques
such
as
Fourier‐transform
infrared
(FT‐IR),
NMR,
UV–Vis,
molar
conductivity,
elemental
analysis,
magnetic
susceptibility
measurements.
Additionally,
thermal
stabilities,
kinetic,
thermodynamic
parameters
estimated
utilizing
thermogravimetric
analysis.
The
confirmed
through
quantum
chemical
computations.
antioxidant,
anticancer,
antimicrobial
biological
efficacies
its
metal
chelates
assessed.
shows
optimistic
results
an
while
Co
2+
Pd
complexes
showed
highest
activities.
DNA
binding
affinity
cleavage
isolated
evaluated.
Furthermore,
fluorescence
spectrum
in
absence
presence
was
recorded
order
to
investigate
interaction
along
limit
detection.
Another
application
this
work
is
removal
methylene
blue
crystal
violet
dyes
from
wastewater
reusability,
inventive
synthesis
cellulose‐based
material
“LDC”
base.
Phosphorus, sulfur, and silicon and the related elements,
Год журнала:
2022,
Номер
198(4), С. 283 - 299
Опубликована: Ноя. 16, 2022
AbstractAbstractHeterocyclic
compounds
occupy
a
central
position
in
synthetic
organic
chemistry
due
to
their
broad
range
of
applications.
The
electron-rich
sulfur
atom
benzo[b]thiophenes
with
its
planar
structure
enhances
the
binding
affinity
various
enzymes
and
receptors.
Since
it
is
polar
compound,
improves
pharmacokinetic
features
pilot
molecules
can
thus
be
consequently
used
as
an
attractive
probe
low
toxicity,
high
solubility,
bioavailability.
This
scaffold
exhibits
numerous
biological
activities
such
anti-microbial,
anti-cancer,
anti-leishmanial,
anti-oxidant,
anti-malarial,
anti-diabetic,
anthelmintic,
etc.
common
methods
for
synthesis
mainly
include
Lewis
acid-catalyzed,
halogen-catalyzed,
transition
metal-catalyzed,
base-catalyzed,
electrophilic,
acid-catalyzed
cyclization
reactions.
review
examines
diverse
applications
reported
benzo[b]thiophene
derivatives.Graphical
AbstractKeywords:
Benzothiophenesynthesisanti-microbialanti-canceranti-leishmanial
Disclosure
statementNo
conflict
intereset
has
been
by
authors.
Gazi University Journal of Science Part A Engineering and Innovation,
Год журнала:
2022,
Номер
9(3), С. 299 - 313
Опубликована: Сен. 29, 2022
Molecular
docking
process
was
performed
to
investigate
the
interactions
between
synthesized
compounds
and
human
epidermal
growth
factor
protein
kinase
domain
EGFR
(PDB
ID:1M17)
cyclin-dependent
kinase-2
CDK2
ID:3IG7)
proteins.
HOMO
LUMO
orbital
energy
analysis,
quantum
chemical
calculations
were
made
bioactivity
parameters
of
evaluated.
NiII
CuII
complexes
L1H2
L2H2
L3H2,
ligands
showed
higher
binding
affinity
CDK2.
Especially,
[Cu(L1H)2]
[Cu(L2H)2]
can
be
suggested
as
hit
against
EGFR,
respectively.
These
supported
by
inhibition
constant
values
which
lowest
when
compared
others.
had
metal
complexes.
Also,
complex
a
high
value
EGFR.
[Ni(L2H)2]
with
highest
LE
FQ
these
found
in
recommended
range.
Furthermore,
[Cu(L3H)2]
an
acceptable
however
its
out
Besides,
potent
sufficient
electrophile
ability
(acceptor)
among
other
compounds.
In
conclusion,
may
suitable
for
further
analysis
anti-cancer
drug
development
low
toxic
targeted
properties.
Deleted Journal,
Год журнала:
2023,
Номер
43(2), С. 70 - 90
Опубликована: Апрель 25, 2023
A
triazole,
2-(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl)phenol,
has
been
prepared
from
2-hydroxybenzoic
acid
by
routine
multi-step
chemical
synthesis.
It
was
then
used
in
synthesizing
two
different
Schiff
base
ligands
(L1
and
L2).
Their
respective
oxovanadium
(IV)
complexes
(ML1
ML2)
were
consequently
synthesized
characterized
experimental
techniques
like
elemental
analysis,
FTIR
spectroscopy,
UV-Visible
EPR
spectrometry.
The
cyclic
voltammetry
measurements
showed
the
electrochemically
stable
nature
of
complexes.
powder
X-ray
diffraction
patterns
revealed
presence
monoclinic
crystals
with
particle
sizes
ca.
15-17
nm
for
both
DFT
calculations
performed
determination
geometrical
models,
energetic
stability,
electronic
properties,
spectral
features,
reactivity
characterization
suggests
a
square-pyramidal
geometry
around
VO
(IV)group
supported
computational
results
derived
proposed
models.
This
work
shows
that
calculation
along
provides
better
insights
into
new
compounds
their
properties
could
be
parallel
as
regular
tool.
