Natural
products
are
essential
in
drug
development,
with
increasing
interest
lichen-derived
compounds
for
their
therapeutic
potential.
This
study
investigates
the
bioactivity
of
methanolic
extract
Hypotrachyna
cirrhata
through
vitro
and
silico
approaches.
The
ethyl
acetate
fraction
demonstrated
highest
DPPH
radical
scavenging
activity,
an
IC50
10.37
±
0.62
μg/mL,
while
exhibited
72.30
0.55
μg/mL.
For
α-glucosidase
inhibition,
crude
showed
values
1.17
0.50
μg/mL
5.00
0.45
respectively.
Antibacterial
assays
revealed
zones
inhibition
12
11
mm
against
Staphylococcus
aureus
at
25
mg/mL,
strain
showing
sensitivity
to
(MIC
20.0
×
10−4
mg/mL).
LC-MS
analysis
identified
eight
metabolites
extract,
salazinic
acid
(1),
roccellaric
(2),
constictic
(3),
protolichesterinic
(4),
mannitol
(5),
penta
hydroxyicosatrienoicacid
(6),
methyl
pentahydroxyoxoheptacosanoate
(7),
one
unknown
compound.
Five
major
(1-5)
were
selected
computational
highlighted
that
as
a
potential
lead
compound,
displaying
non-competitive
binding
affinity
−9.9
kcal/mol.
These
findings
suggest
acid's
promise
inhibitor.
Chemical Physics Impact,
Год журнала:
2023,
Номер
7, С. 100292 - 100292
Опубликована: Авг. 25, 2023
A
linear,
three-ring
phenolic
compound
containing
a
free
radical
reported
pharmacological
effects
against
the
anti-tuberculosis
(TB)
disease.
In
our
study,
psoralidin,
or
3,9-dihydroxy-2-prenylcoumestan
(PSR)
compound,
was
characterized.
The
bioactive
conformer
recognized
through
potential
energy
surface
scan
(PES)
analysis.
optimized
and
spectroscopic
profiles
were
computed
by
using
DFT
/
B3LYP
method
with
6-311++G
(d,p)
basis
set,
their
outcomes
correlated
experimental
ones.
HOMO-LUMO,
MEP,
quantum
chemical
parameters
are
also
calculated.
screened
compounds
that
confirmed
better
drug-likeness
score
more
thoroughly
analyzed
for
properties
Lipinski's
rule
of
5,
results
calculated
discussed.
title
ligand
may
block
inhibit
activity
Mycobacterium
tuberculosis
protein
kinase
B
(PknB),
acting
as
an
agent,
when
it
binds
at
macromolecule's
active
site,
in
accordance
molecular
docking
analyses.
Using
Autodock
program,
binding
affinity
PSR
-9.0
kcal/mol.
For
100
ns,
MD
simulations
executed
to
predict
RMSF,
H-bonds,
RMSD,
interaction
Frontiers in Oncology,
Год журнала:
2024,
Номер
14
Опубликована: Апрель 30, 2024
Colorectal
cancer
is
the
second
leading
cause
of
cancer-related
deaths.
In
2018,
there
were
an
estimated
1.8
million
cases,
and
this
number
expected
to
increase
2.2
by
2030.
Despite
its
prevalence,
current
therapeutic
option
has
a
lot
side
effects
limitations.
Therefore,
study
was
designed
employ
computational
approach
for
identification
anti-cancer
inhibitors
against
colorectal
using
Resveratrol
derivatives.
Initially,
pass
prediction
spectrum
50
derivatives
conducted
selected
top
seven
compounds
based
on
maximum
score.
After
that,
comprehensive
analysis,
including
Lipinski
Rule,
pharmacokinetics,
ADMET
profile
study,
molecular
orbitals
docking,
dynamic
simulations,
MM-PBSA
binding
free
energy
calculations.
The
reported
affinity
ranges
from
docking
-6.1
kcal/mol
-7.9
targeted
receptor
human
armadillo
repeats
domain
adenomatous
polyposis
coli
(APC)
(PDB
ID:
3NMW).
Specifically,
our
findings
that
two
[(03)
3-beta-mono-D-glucoside,
(29)
3-Glucoside]
displayed
highest
level
effectiveness
compared
all
other
(-7.7
kcal/mol),
favorable
drug-likeness,
exceptional
safety
profiles.
Importantly,
almost
molecules
as
toxic
effects.
Subsequently,
simulations
over
100ns
confirmed
stability
ligand-protein
complexes.
These
suggest
may
be
effective
drug
candidate
manage
cancer.
However,
further
experimental
research,
such
in
vitro
/
vivo
studies,
essential
validate
these
confirm
their
practical
value.
Journal of Biomolecular Structure and Dynamics,
Год журнала:
2023,
Номер
unknown, С. 1 - 20
Опубликована: Авг. 20, 2023
Mpro,
the
main
protease
and
a
crucial
enzyme
in
SARS-CoV-2
is
most
fascinating
molecular
target
for
pharmacological
treatment
also
liable
viral
protein
maturation.
For
antiviral
therapy,
no
drugs
have
been
approved
clinically
to
date.
Targeting
Mpro
with
compound
having
inhibitory
properties
against
it
can
hinder
replication.
The
therapeutic
potential
of
Nirmatrelvir
(NMV)
was
investigated
using
systematic
approach
docking,
MD
simulations,
binding
free
energy
calculation
based
on
MM-GBSA
method.
NMV,
covalent
inhibitor
recently
revealed
chemical
structure,
promising
oral
clinical
candidate
significant
vitro
anti-SARS-CoV-2
action
third-phase
trials.
To
explore
ability
possible
drug
resistance,
system
studied
WT
two
its
primary
mutants
(C145A
&
C145S).
protein-ligand
(Mpro/NMV)
complexes
were
further
examined
through
long
simulations
check
resistance
mutants.
understand
affinity,
method
applied
Mpro/NMV
complexes.
Moreover,
PCA
analysis
confirms
detachment
linker
region
from
major
domains
C145S
C145A
allowing
conformational
alterations
active-site
region.
Based
predicted
biological
activities
affinities
NMV
mutant
C145S)
be
stipulated
that
may
conventional
potency
act
as
an
anti-viral
agent
while
catalytic-dyad
mutations
show
substantial
mutation-induced
resistance.Communicated
by
Ramaswamy
H.
Sarma.
Aim:
The
aim
of
this
research
is
to
investigate
the
potential
glucomoringin,
derived
from
Moringa
oleifera,
as
a
therapeutic
agent
for
Alzheimer's
disease
through
in
silico
analysis.
Materials
&
methods:
This
study
employs
or
computational
methodologies,
including
pkCSM,
Swiss
ADME,
OSIRIS®
property
explorer,
PASS
online
web
resource
and
MOLINSPIRATION®
software,
predict
pharmacokinetic
characteristics
biological
activity
glucomoringin.
Results
conclusion:
Molecular
docking
indicates
strong
binding
I-1β
profile
shows
cytochrome
P450
enzyme
inhibition,
prompting
further
dosing
strategies.
Toxicological
predictions
affirm
safety,
while
bioactivity
assessments
demonstrate
versatility
modulating
essential
pathways.
glucomoringin's
treatment,
emphasizing
need
additional
empirical
research.
Journal of Herbmed Pharmacology,
Год журнала:
2024,
Номер
13(4), С. 659 - 673
Опубликована: Окт. 1, 2024
Introduction:
Diabetes
mellitus
(DM)
and
Alzheimer’s
disease
(AD)
are
two
highly
linked
disorders
due
to
their
association
with
the
aging
population.
Several
studies
have
reported
beneficial
effects
of
diosgenin
pterostilbene
in
treating
neurodegenerative
diseases.
This
study
aimed
investigate
neuroprotective
mechanisms
through
molecular
docking
dynamics
assess
pharmacokinetic
parameters.
Methods:
To
understand
link
between
diabetes
AD,
natural
ligands
against
specific
targets
including
β-secretase,
glycogen
synthetase
kinase
beta
(GSK-3β),
gamma-secretase,
tumor
necrosis
factor-alpha
(TNF-ɑ),
interleukin-6
(IL-6)
was
done
find
out
binding
affinities
explain
involved
neuroprotection.
Further
energy
calculations
for
GSK-3β
β-secretase
were
carried
confirm
activities.
Additionally,
analysis
these
phytoconstituents
performed
by
SWISSADME
server.
Results:
Molecular
revealed
good
activity
selected
targets.
Further,
suitable
parameters
along
blood-brain
barrier
permeability,
confirming
druggable
nature.
Conclusion:
research
identified
multiple
pathways
that
might
be
significant
diabetes-associated
disease.
Introduction
Chronic
migraine
is
recognized
by
the
WHO
as
one
of
most
debilitating
chronic
conditions.
It
primarily
caused
central
sensitization
trigeminal
nucleus
caudalis.
Key
biomarkers
associated
with
include
NFkB,
IL-1β,
CGRP,
and
iNOS.
While
CGRP
antagonists
have
proven
effective
in
treating
migraines,
Chrysanthemum
indicum
L.,
a
traditional
herbal
remedy,
has
not
been
established
treatment.
