Polycyclic aromatic compounds,
Journal Year:
2023,
Volume and Issue:
unknown, P. 1 - 13
Published: Oct. 23, 2023
Dibenzocycloheptene
antidepressants
are
tricyclic
(TCAs)
that
contain
the
dibenzocycloheptene
moiety
in
their
chemical
structures.
They
used
to
treat
major
depressive
disorder,
anxiety
disorders,
chronic
pain,
and
addiction.
Herein,
we
report
synthesis
of
a
pure
antidepressant
containing
named
N-(5H-dibenzo[a,d][7]annulen-5-ylidene)-2-methylpropane-2-sulfinamide
(3)
high
yield
through
condensing
(R)-tert-butanesulfinamide
with
dibenzosuberon
ketone.
Its
structure
is
elucidated
by
employing
X-ray
technique,
NMR
spectroscopy
characterization,
DFT
calculations
at
B3LYP/6-31++G(d,p)
level
theory.
The
geometrical
parameters
relatively
well
reproduced,
optimized
geometries
superimposed.
interconnects
crystalline
form
3
were
identified
analysis
its
Hirshfeld
surface
(HS)
fingerprint
plots.
highest
interatomic
contacts
found
between
H…H
58.2%
C.H
30.6%.
Further,
ADMET
(absorption,
distribution,
metabolism,
excretion,
toxicity)
pharmacokinetics,
physicochemical
properties
determined,
which
showed
may
act
as
carbonic
Anhydrase
I
inhibitor.
binding
affinity
into
site
investigated
using
molecular
docking
study.
It
forms
stable
complex
CA
energy
−7.12
kcal/mol.
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
Scientific African,
Journal Year:
2024,
Volume and Issue:
24, P. e02169 - e02169
Published: March 12, 2024
Schistosomiasis
is
a
chronic
parasitic
disease
with
significant
public
health
challenges
due
to
the
limited
number
of
treatment
options
and
increasing
levels
drug
resistance
against
only
available
drug,
Praziquantel
(PZQ).
Consequently,
there
has
been
ongoing
research
in
discovering
new
more
effective
drugs
for
treating
schistosomiasis.
In
this
regards,
structure-based
design
was
employed
generate
novel
derivatives
PZQ
enhanced
binding
affinities.
Molecular-docking
simulations
twenty-four
performed,
goal
identifying
prominent
lead
further
design.
Among
screened
derivatives,
compound
23
showed
most
favorable
energies
(Moldock
score
-101.846
kcal
mol−1)
making
it
preferred
candidate.
Five
`compounds
were
designed,
each
demonstrating
(ranging
from
-108.645
-112.237
compared
standard
Moldock
-90.663
mol−1.
Notably,
23d
demonstrated
highest
among
designed
entities
(-112.237
mol−1).
The
identified
compounds
displayed
potent
inhibition
Schistosoma
mansoni
Glutathione
S-transferase
(SmGST)
met
drug-likeness
criteria
Lipinski,
Ghose,
Verber,
Egan.
Additionally,
blood-brain
barrier
(BBB)
value
>
-1
central
nervous
system
(CNS)
-3,
signifying
their
capability
efficiently
traverse
BBB
access
CNS.
Furthermore,
they
found
be
non-AMES
toxic,
ensuring
safety
regard.
Molecular
dynamic
density
function
theory
confirmed
ligands'
chemical
reactivity
ligand-complex
stability
under
biological
conditions.
This
makes
them
promising
candidates
development
Schistosomiasis.
