Design, and Evaluation of In-Silico Anti-cancer Activity of Novel Gefitinib Analogues Against 21 Target Proteins
Supriti Khan Ushna,
No information about this author
Ananta Kumar Das
No information about this author
Deleted Journal,
Journal Year:
2025,
Volume and Issue:
unknown, P. 100030 - 100030
Published: Jan. 1, 2025
Language: Английский
Phytochemical Investigation and Antioxidant Activity of Millettia extensa Against Mushroom Tyrosinase Enzyme: Molecular Insight into Skin Care Products
Natural Product Communications,
Journal Year:
2025,
Volume and Issue:
20(1)
Published: Jan. 1, 2025
Background
Crateva
unilocularis,
Millettia
extensa,
and
Plumbago
zeylanica
are
commonly
used
traditional
medicinal
plants
in
Nepal
for
treating
various
skin
ailments.
Objectives
The
ethanol
extracts
of
these
were
analyzed
qualitative
quantitative
phytochemical
content,
antioxidant
potential,
anti-tyrosinase
activity.
Methods
Folin-Ciocalteu
technique
was
to
measure
the
total
phenolic
aluminum
chloride
method
assess
flavonoid
content.In
vitro
activity
evaluated
via
2,2-
diphenyl-1-picrylhyrazyl
(DPPH),
nitric
oxide
(NO),
hydrogen
peroxide
(H
2
O
)
assays.
A
mushroom
tyrosinase
inhibition
assay
employed
Molecular
docking
performed
using
enzyme
(PDB
ID:
2Y9X)
five
selected
phytoconstituents
extensa.
Results
ethanolic
extract
extensa
leaves
exhibited
high
concentrations
compound
(273.85
±
4.05
mg
GAE/g
dry
weight)
flavonoids
(1787.35
0.22
QE/g
weight).
roots
showed
highest
levels
DPPH
NO
radical-scavenging
activities,
with
percentages
95.83%
43.83%,
respectively.
Similarly,
stem
bark
unilocularis
notable
H
radical
scavenging
(67.81%).
root
demonstrated
most
potent
(99.31
0.16),
comparable
standard
drug
Kojic
acid
(99.56
0.08).
corroborates
activity,
isoauriculatin
auriculatin
demonstrating
binding
affinities
−9.9
−9.7
kcal/mol,
respectively,
compared
(−5.6
kcal/mol).
Conclusion
These
findings
highlight
significant
inhibitory
potential
bark,
suggesting
further
exploration
its
cosmetic
application
safety
evaluation.
Language: Английский
A Review of In Silico and In Vitro Approaches in the Fight Against Carbapenem‐Resistant Enterobacterales
Journal of Clinical Laboratory Analysis,
Journal Year:
2025,
Volume and Issue:
unknown
Published: April 9, 2025
ABSTRACT
Objectives
The
rise
in
carbapenem‐resistant
Enterobacterales
(CRE)
has
reinforced
the
global
quest
for
developing
effective
therapeutics.
Traditional
drug
discovery
approaches
have
been
inadequate
overcoming
this
challenge
due
to
their
resource
and
time
constraints.
Methods
English
literature
was
searched
by
structured
queries
related
our
review
between
January
1,
2020,
December
31,
2024.
Results
key
resistance
mechanisms
CRE,
such
as
enzymatic
hydrolysis,
decreased
permeability,
efflux
pump
overexpression,
examined
review.
Computational
technologies
become
pivotal
discovering
novel
antimicrobial
agents
with
improved
accuracy
efficiency.
Besides
this,
highlights
advances
structure‐
ligand‐based
identifying
potential
drugs
against
CRE.
Recent
studies
demonstrating
use
of
silico
techniques
develop
targeted
CRE
also
explored.
Moreover,
underscores
significance
integrating
both
vitro
counter
Enterobacterales,
supported
latest
studies.
However,
these
promising
computational
a
few
major
drawbacks,
lack
standardized
parameterization,
potentially
false
positives,
complexity
clinical
translations.
regulatory
barriers
restrict
progress
new
antimicrobials
market
approval.
Conclusion
inhibitor
is
gaining
popularity,
it
can
be
expedited
refining
them
reliable
validation.
innovative
hybrid
need
hour
tackle
mitigate
threat
resistance.
Language: Английский
Synthesis, Characterization, Molecular Docking and Pharmacological Evaluation of Isoxazole Derivatives as Potent Anti-Inflammatory Agents
Heliyon,
Journal Year:
2024,
Volume and Issue:
10(22), P. e40300 - e40300
Published: Nov. 1, 2024
Language: Английский
Antioxidant, Antibacterial Activity, In Silico Molecular Docking, and ADME‐Toxicity Study of Lactone from Rhizome of Angiopteris helferiana
Ram Kishor Yadav,
No information about this author
Priyanka Shrestha,
No information about this author
Kalpana Timilsina
No information about this author
et al.
Journal of Chemistry,
Journal Year:
2024,
Volume and Issue:
2024(1)
Published: Jan. 1, 2024
Objective
.
The
red
rhizome
of
Angiopteris
helferiana
has
been
used
widely
to
treat
muscle
fatigue,
bone
pain,
and
skin
infection
in
Nepal.
However,
scientific
evidence
for
its
bioactive
compounds
their
bioactivities
was
lacking
till
January,
2024.
Therefore,
we
investigated
validate
advance
the
further
use
development.
Methods
Column
chromatography,
including
MCI
gel
CHP20P,
Sephadex
LH‐20,
ODS,
Silica
gel,
isolation
from
70%
methanol
extract
A.
rhizomes.
isolated
were
evaluated
TLC‐based
antioxidant
antibacterial
activity
against
Staphylococcus
aureus
,
Klebsiella
pneumonia
Escherichia
coli
Pseudomonas
aeruginosa
by
adopting
agar
well
diffusion
protocol.
Furthermore,
silico
molecular
docking
penicillin
binding
protein
E.
(PBP1b,
PBP2,
PBP3
TPd)
ADME
toxicity
predicted.
Results
Discussion
Angiopteroside
(
1
)
osmundalactone
2
first
time
rhizomes
structure
elucidated
on
basis
spectroscopic
H‐,
13
C‐,
C/DEPT‐NMR)
spectrometric
(LC
MS/ESI
IR)
analyses
comparison
with
reported
literature.
Both
inactive
towards
DPPH
scavenging
activity.
Compound
showed
poor
inhibitory
coli,
inhibition
zone
range
2–7
mm.
both
found
be
resistant
S.
K
P
Based
forecasting,
compound
revealed
good
affinity
PBP1b
(−6.5
kcal/mol),
PBP2
(−5.8
kcal/mol)
TPd
(−6.1
compared
positive
control
meropenem
(−6.6
(−6.9
kcal/mol).
Similarly,
weak
preference
(−4.3
(−4.4
PBP
(−4.5
Compounds
predicted
safe
terms
hepatotoxicity,
cytotoxicity,
mutagenicity,
carcinogenicity,
a
potential
induce
nephrotoxicity
similar
that
meropenem.
Conclusion
This
study
successfully
isolates
two
lactones
properties
inspires
researcher
research,
development,
formulation.
Language: Английский
Antioxidant, Alpha‐Amylase Inhibitory and Hypoglycemic Activity of Smallanthus sonchifolius Leaves from Nepal: An Integrated In Vitro, In Vivo, and In Silico Approach
Food Science & Nutrition,
Journal Year:
2024,
Volume and Issue:
13(1)
Published: Dec. 26, 2024
In
2019,
diabetes
mellitus
affected
9.3%
of
the
global
population
and
accounted
for
one
in
nine
adult
deaths.
Plant-based
antioxidants
neutralize
harmful
free
radicals,
mitigate
oxidative
stress,
significantly
prevent
its
complications.
This
study
evaluated
vitro
antioxidant,
alpha-amylase
inhibitory,
vivo
oral
hypoglycemic,
Language: Английский