Blockade of Multiple Pathways of P. falciparum by Quinoxaline from Curry Fish (S. hermanni) Using an in silico Approach
Indian Journal of Pharmaceutical Education and Research,
Год журнала:
2025,
Номер
59(1), С. 326 - 337
Опубликована: Янв. 6, 2025
Introduction
The
escalating
mortality
and
morbidity
rates
due
to
malaria
present
an
unsolved
global
health
problem.
Previous
in
vivo
research
has
revealed
the
antimalarial
effect
of
S.
hermanni.
However,
mechanism
quinoxaline
inhibition
from
curry
fish
against
P.
falciparum
remains
unknown,
prompting
this
silico
investigation
identify
pathways.
Objectives
This
study
aims
uncover
inhibitory
pathways
hermanni
numerous
proteins
using
approach.
Materials
Methods
PDB,
UniProt,
PubChem
databases
were
utilized
obtain
target
protein
ligand
structures.
Molegro
molecular
docking
tool
was
employed
assess
interactions
between
evaluate
(control
or
active
compound).
3D
visualization
protein-ligand
interaction
conducted
Discovery
Studio.
Pharmacokinetic
toxicity
prediction
analysis
performed
PkCMS.
Results
Quinoxaline
can
bind
through
similar
amino
acid
residues
different
compared
controls
via
inhibitor,
active,
substrate,
cofactor
sites,
exhibiting
various
binding
affinities.
assays
that
possesses
good
water
solubility,
intestinal
absorption,
ability
penetrate
BBB/CNS.
it
exhibits
poor
skin
permeability
limited
distribution
properties.
It
interfere
with
P450
function
demonstrates
excellent
excretion
Toxicity
indicated
no
toxic
effects
but
induce
sensitization.
Conclusion
effectively
block
multiple
metabolic
effect.
still
moderate
pharmacokinetic
Язык: Английский
None
Journal of Medicinal and Chemical Sciences,
Год журнала:
2023,
Номер
6(9)
Опубликована: Май 8, 2023
Nonsteroidal
anti-inflammatories
(NSAIDs),
are
very
effective
agents
in
relieving
mild
to
moderate
pain
and
inflammation
by
inhibiting
two
isoforms
of
prostaglandin
G-H
synthetase
(I
II).
In
the
present
work,
anthranilic
acid
derivatives'
electronic
physicochemical
properties
reported
utilizing
quantum
chemical
calculations
that
use
density
functional
theory
(DFT),
which
forecast
properties.
To
clarify
type
composition,
drug-likeness,
cyclooxygenase
inhibitor,
ADME
molecular
docking
were
used.
The
molecule
was
highly
electrophilic
relatively
stable
from
a
computation
perspective.
contour
maps
HOMO-LUMO
electrostatic
potential
examined
display
charge
distributions
might
be
related
biological
activity.
Язык: Английский