Polycyclic aromatic compounds,
Journal Year:
2024,
Volume and Issue:
unknown, P. 1 - 13
Published: April 1, 2024
Grounded
on
medicinal
significances
of
pyrimidines,
herein
we
are
reporting
initially
the
design
and
synthesis
1-(2-benzylthiopyrimidin-4-yl)-benzimidazol-2-thioacetic
acid/thioacetate
2(a,
b),
1-(2-benzylthiopyrimidin-4-yl)-3,5
diaryl-2-pyrazoline
(3)
1-(2-benzylthiopyrimidin-4-yl)-3,5-dimethylpyrazole
(4).
In
silico
screening
such
as
molecular
docking
studies
these
compounds
with
inflammation-causing
enzyme
cyclooxagenase-2
(COX-2)
suggests
that
only
2a
has
shown
a
strong
affinity
for
COX-2
(−9.0
kcal/mol)
forms
three
hydrogen
bonds
active
amino
acid
residues
in
comparison
standard
anti-inflammatory
drugs
celecoxib
(-8.8
indomethacin
(-7.7
kcal/mol).
However,
vitro,
activity
reveals
IC50
compound
was
3.5
μM
compared
to
0.65
μM.
Also,
displayed
comparable
antibacterial
drug
gentamycin
against
E.
coli
MIC
6.5
Furthermore,
drug-likeness
potent
studied
using
Swiss
ADME
Mol
inspiration
software.
All
showed
optimum
without
violating
Lipinski's
rule
five.
With
our
best
observation
based
comparative
SAR
analogs
indomethacin,
conclude
could
develop
therapeutically
agent.
Polycyclic aromatic compounds,
Journal Year:
2023,
Volume and Issue:
44(1), P. 473 - 487
Published: Feb. 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,
Journal Year:
2023,
Volume and Issue:
42(4), P. 1751 - 1764
Published: April 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
Natural Product Research,
Journal Year:
2024,
Volume and Issue:
unknown, P. 1 - 8
Published: Jan. 11, 2024
This
study
investigates
the
anti-cancer
potential
of
recently
discovered
indole
alkaloids
from
Nauclea
Officinalis
against
third
and
fourth-generation
EGFR
mutations
using
computational
tools.
Through
ADMET
profiling,
druglikeness
prediction,
docking,
simulations,
we
assessed
their
pharmacokinetics,
binding
interactions,
stability.
Promising
affinity
were
observed,
particularly
for
(±)-19-O-butylangustoline,
which
demonstrated
stronger
both
mutants.
MD
simulations
confirmed
stable
with
(±)-19-O-butylangustoline
exhibiting
highest
These
findings
highlight
these
as
agents,
warranting
further
optimisation
therapeutic
development.
informs
through
insights
into
molecular
properties
energetics.
