Abstract
Heterocycles
are
a
privileged
motif
that
appears
as
momentous
objective
in
medicinal
chemistry.
An
important
class
of
compounds
for
drug
discovery
and
design
is
indole
its
derivatives,
which
have
been
examined
variety
biological
activities.
Therefore,
it
noteworthy
the
modern
progress
synthetic,
chemistry;
last
decade
has
onlooker
with
multitude
reports
on
several
derivatives
corroborating
these
chemical
entities
to
be
renowned
target
new
drugs.
The
current
study
includes
brief
natural
sources
indole,
range
commercially
available
indole‐based
Additionally,
this
review
discusses
numerous
facets
structure‐activity
relationship
(SARs)
provides
information
about
varied
pharmacological
effects
derivatives.
literature
data
presented
anti‐pharmacological
agents
herein
covers
largely
from
year
2015
mid
2022.
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
MRS Advances,
Год журнала:
2023,
Номер
8(11), С. 656 - 660
Опубликована: Май 31, 2023
Abstract
This
study
focuses
on
computational
studies
of
chemical
reactivity
descriptors
some
proposed
drugs
for
COVID-19.
Density
functional
theory
calculations
were
used
to
optimize
the
structure
and
investigate
frontier
orbitals
these
drugs.
The
orbitals,
which
include
both
highest
occupied
molecular
orbital
(HOMO)
lowest
unoccupied
(LUMO),
play
an
essential
role
in
interactions
molecule.
Polarizability,
determines
response
susceptibility
a
molecule
approaching
charge,
is
higher
more
complex
such
as
Hydroxychloroquine,
Remdesivir,
Ivermectin
compare
smaller
HOMO
LUMO
energies
calculated
obtain
energy
gap
studied
drugs,
following
order:
Favipiravir
<
Remdesivir
Artesunate
Artemether
Artemisinin.
Generally,
molecules
with
larger
have
lower
kinetic
stability.
Graphical
abstract
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2024,
Номер
unknown, С. 1 - 24
Опубликована: Март 5, 2024
Abietatrien-3β-ol
(ATO)
was
isolated
from
the
aerial
part
of
Nepeta
italica
subsp.
methanol-chloroform
extract
and
studied
antioxidant,
enzyme
inhibition,
DNA
protection
activities.
The
plant
fractionated
by
silica
gel
column
chromatography
using
four
different
solvents.
After
active
chloroform
fraction
divided
into
six
subfractions
under
guidance
bioactivity,
ATO
fourth
subfraction.
molecular
structure
determined
NMR
techniques
confirmed
with
literature
data.
In
antioxidant
test,
showed
excellent
DPPH˙
(IC50-1.18
±
0.11
µg/mL),
ABTS˙+
(IC50-1.82
0.00
metal
chelating
(IC50-2.90
0.05
superoxide
anion
scavenging
(IC50-11.59
0.27
reducing
power
(A0.5-21.09
1.42
H2O2
(A0.5-57.81
4.54
phosphomolybdenum
(A0.5-124.23
0.69
µg/mL)
activities
when
compared
to
standards.
potential
also
found
be
strong
in
Form
I
(47.89%)
II
(4.56%)
formations.
had
high
inhibitions
AChE
(IC50-1.25
0.04
BChE
(IC50-1.26
0.03
lipase
(IC50-7.58
tyrosinase
(IC50-9.60
µg/mL).
docking
studies,
a
binding
affinity
α-amylase
(−8.80
kcal/mol),
(−8.10
urease
kcal/mol)
enzymes.
addition,
detailing
interaction
key
enzymes
that
give
best
interactions
through
dynamics
performing
ADMET
DFT
calculations,
it
tried
explain
could
suitable
drug
candidate.
light
these
is
thought
an
effective
inhibitor
protective
molecule
against
oxidation
its
properties.
