Polycyclic aromatic compounds,
Год журнала:
2022,
Номер
43(8), С. 7597 - 7614
Опубликована: Окт. 31, 2022
A
series
of
octahedral
Zn(II),
Cu(II),
Ni(II),
and
Co(II)
complexes
have
been
synthesized
with
ONO
donor
Schiff
base
ligand
N'-(6-chloro-2-oxoindolin-3-ylidene)nicotinohydrazide
(3)
derived
from
the
reaction
6-chloro
isatin
(1)
isoniazid
(2).
The
chemical
structures
compounds
were
elucidated
by
spectral
physicochemical
techniques.
data
reveal
geometry
for
all
metal
(II)
complexes.
screened
their
antibacterial
antifungal
activity;
exhibited
enhanced
activity.
Cu(II)
displayed
equipotent
anti-TB
activity
when
evaluated
standard
Ciprofloxacin.
Furthermore,
Ni(II)
showed
excellent
antioxidant
compared
to
drug.
Density
Functional
Theory
(DFT)
estimations
at
DFT/B3LYP
level
via
6-31
G++
(d,
p)
replicate
structure
geometry.
Finally,
HOMO
LUMO
analysis
was
used
charge
transfer
interface
structure.
good
docking
properties
in
molecular
studies
against
Cytochrome
c
Peroxidase
(2
×
08).
Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
44(1), С. 473 - 487
Опубликована: Фев. 15, 2023
We
report
derivatives
of
2,5-disubstituted-1,3,4-oxadiazole
as
powerful
anti-TB
and
antioxidant
compounds.
Using
substituted
aryloxy
acetic
acids
(2a–f)
isoniazid
(3)
in
the
presence
phosphorus
oxychloride,
a
series
new
2-(substituted-aryloxymethyl)-5-(pyridin-4-yl)-1,3,4-oxadiazoles
(4a–f)
are
synthesized.
IR,
1H
NMR,
mass
spectral
data
were
used
to
physically
spectroscopically
describe
synthesized
molecules.
Density
Functional
Theory
(DFT)
calculations
performed
at
DFT/B3LYP
level
using
6-31
G++
(d,
p)
reproduce
structure
geometry.
The
non-linear
visual
characteristic
compounds
is
determined
by
first-order
hyperpolarizability
calculation.
To
analyze
charge
transfer
interface
between
structures,
HOMO
LUMO
investigations
used.
vitro
activity
was
carried
out.
compound
4d
exhibited
excellent
with
MIC
value
3.12
µg/ml.
4b
4c
showed
promising
concentration
10
µg/ml
inhibition
rates
68.36%
69.26%
respectively.
Furthermore,
docking
studies
for
newly
molecules
out
Auto
dock
software
proteins
InhA
(4TZK)
Cytochrome
c
peroxidase
(2X08).
All
strong
binding
affinity
docked
proteins.
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2023,
Номер
42(4), С. 1751 - 1764
Опубликована: Апрель 27, 2023
Pyrimidine
and
its
derivatives
are
associated
with
varieties
of
biological
properties.
Therefore,
we
herein
reported
the
synthesis
four
novel
pyrimidines
(2,
3,
4a,
b)
derivatives.
The
structure
these
molecules
is
confirmed
by
spectroscopic
methods
such
as
IR,
NMR,
Mass
analysis.
electronic
behavior
synthesized
compounds
b
in
silico
drug
design
4
c,
d
was
explained
Density
Functional
Theory
estimations
at
DFT/B3LYP
level
via
6-31
G++
(d,
p)
replicates
geometry.
All
were
screened
for
their
vitro
COX-1
COX-2
inhibitory
activity
compared
to
standards
Celecoxib
Ibuprofen.
Compounds
3
4a
afforded
excellent
activities
IC50
=
5.50
5.05
μM
against
COX-1,
0.85
0.65
COX-2,
respectively.
standard
drugs
Ibuprofen
showed
6.34
3.1
0.56
1.2
Further,
high
potential
docking
SARS-CoV-2
Omicron
protease
&
predicted
drug-likeness
pyrimidine
analogs
using
Molinspiration.
protein
stability,
fluctuations
APO–protein,
protein–ligand
complexes
investigated
through
Molecular
Dynamics
simulations
studies
Desmond
Maestro
11.3
lead
identified.Communicated
Ramaswamy
H.
Sarma
