In
this
study,
an
environmentally
friendly,
solvent-
and
catalyst-free
synthesis
of
2-anilino
nicotinic
acids
derivatives
is
reported.
This
operationally
simple
green
procedure
was
applied
to
a
selection
primary
aromatic
amines
giving
rise
23
in
very
short
reaction
time
(15-120
min)
with
good
excellent
yield.
Next,
similarity
searches
were
executed
on
these
find
the
possible
biological
target.
These
products
screened
for
inhibition
COX-1
COX-2
by
molecular
docking
dynamic
studies.
silico
studies
revealed
that
among
derivatives,
structure
10
bearing
meta-chlorine
substitutions
could
act
as
inhibitors.
results
can
be
used
designing
important
lead
compounds
further
development
potential
anti-inflammatory
drugs.
Chemical Physics Impact,
Год журнала:
2022,
Номер
5, С. 100129 - 100129
Опубликована: Ноя. 21, 2022
In
this
paper,
using
the
density
functional
theory
(DFT)
at
B3LYP/6-311++G
(d,
p)
level
of
theory,
effectiveness
and
abilities
Mg12O12
doped
with
B,
N,
P
S
as
adsorbents:
Mg12O11S,
Mg12O11N,
Mg12O11P,
Mg12O11B
for
HF
gas
was
investigated
frontier
molecular
orbital,
natural
bond
state,
adsorption
energy
topology
analysis.
From
our
results
energies,
all
calculated
Eads
various
modifications
are
negative
which
is
an
indication
surfaces
potential
to
adsorbed
molecule.
Nonetheless,
highest
observed
HF-Mg12O11S
-42.06
kJ/mol
while
lowest
HF-Mg12O12
-8.78
kJ/mol.
The
total
state
(DOS)
analysis
also
shows
that,
doping
heteroatoms
on
surface
decreases
HOMO,
LUMO
band
gap,
therefore,
has
a
significant
influence
electronic
properties
surfaces.
Also,
Mg12O11S
kj/mol
compared
other
potentials
supported
by
findings.
Therefore,
considerably
more
than
others
European Journal of Organic Chemistry,
Год журнала:
2024,
Номер
27(15)
Опубликована: Янв. 29, 2024
Abstract
The
green
solvent
Cyrene
TM
has
emerged
as
a
valuable
substitute
for
conventional
polar
aprotic
organic
solvents
such
DMF,
DMSO
and
NMP
(renowned
their
toxicity
environmental
concerns).
However,
in
the
presence
of
bases,
is
prone
to
polymerization,
thus
potentially
incompatible
with
reactions
where
base
needed
generate
reactive
nucleophiles.
In
this
study,
we
developed
an
efficient
synthetic
strategy
nucleophilic
aromatic
substitutions
nicotinic
esters
Cyrene.
success
protocol
relies
on
very
short
reaction
time
(only
15
minutes)
which
prevents
polymerization
from
occurring.
Indeed,
not
only
outperformed
typical
DMF
DMSO,
but
also,
being
highly
soluble
water,
allowed
easy
purification
desired
products
by
simple
precipitation
upon
addition
ice‐water.
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2022,
Номер
41(20), С. 10287 - 10301
Опубликована: Дек. 22, 2022
Various
drugs
such
as
corticosteroids,
salbutamol,
and
β2
agonist
are
available
for
the
treatment
of
asthma
an
inflammatory
disease
its
symptoms,
although
ingredient
mode
action
these
not
clearly
elucidated.
Hence
this
research
aimed
at
carrying
out
improved
scientific
with
respect
to
use
natural
product
rosmarinic
acid
which
poses
minima,
side
effects.
Herein,
we
first
carried
extraction,
isolation,
spectroscopic
(FT-IR,
1H-NMR
13C-NMR)
investigation,
followed
by
molecular
modeling
analysis
on
naturally
occurring
extracted
from
Rosmarinus
officinalis.
A
detailed
comparison
experimental
theoretical
vibrational
has
been
using
five
DFT
functionals:
BHANDH,
HSEH1PBE,
M06-2X,
MPW3PBE
THCTHHYB
basis
set
6-311++G
(d,
p)
investigate
into
structural,
reactivity,
stability
isolated
compound.
Frontier
orbital
appropriate
quantum
descriptors
were
calculated.
Results
showed
that
compound
was
more
stable
M06-2X
reactive
HSEH1PBE
energy
gap
6.43441
eV
3.8047
eV,
respectively,
later
affirmed
global
reactivity
parameters.
From
bond
analysis,
π*
→π*
is
major
contributor
electron
transition
summation
perturbation
889.57
kcal/mol,
while
π
had
totaling
145.3
kcal/mol.
Geometry
shows
BHANDH
have
lower
length
values
lesser
deviation
120°
in
carbon-carbon
angle.
The
potency
title
molecule
drug
tested
via
a
docking
approach
binding
score
-8.2
kcal/mol
observed
against
-7.0
salbutamol
standard
drug,
suggesting
romarinic
potential
organic
asthma.Communicated
Ramaswamy
H.
Sarma.
