Phytochemical Analysis,
Год журнала:
2024,
Номер
unknown
Опубликована: Июль 14, 2024
Abstract
Introduction
The
genus
Salvia
L.,
a
member
of
the
family
Lamiaceae,
is
keystone
with
wide
range
medicinal
properties.
It
possesses
rich
metabolite
source
that
has
long
been
used
to
treat
different
disorders.
Objectives
Due
deficiency
untargeted
metabolomic
profiling
in
,
this
work
attempts
investigate
comprehensive
mass
spectral
library
matching,
computational
data
annotations,
exclusive
biomarkers,
specific
chemotypes,
intraspecific
profile
variation,
and
enrichment
by
case
study
five
species
.
Material
methods
Aerial
parts
each
were
subjected
QTRAP
liquid
chromatography–tandem
spectrometry
(LC–MS/MS)
analysis
workflow
based
on
metabolites.
A
multivariate
was
acquired
dataset
utilizing
MetaboAnalyst
6.0
Global
Natural
Products
Social
Molecular
Networking
(GNPS)
Web
Platform.
Results
approach
empowered
identification
117
metabolites
matching
92
nodes
annotated
automated
matching.
machine
learning
algorithm
as
substructural
topic
modeling,
MS2LDA,
further
implemented
explore
substructures,
resulting
four
Mass2Motifs.
newly
discovered
total
23
In
addition,
87
verified
biomarkers
58
GNPS
11
chemotypes
screened.
Conclusion
Integrative
annotation
platform
provide
through
workflow.
LC–MS/MS
unveiled
reliable
information
about
inter
levels
differentiation.
rigorous
investigation
presents
large‐scale
overview
new
insights
for
chemotaxonomy
pharmaceutical
studies.
Chemistry & Biodiversity,
Год журнала:
2023,
Номер
20(8)
Опубликована: Июнь 26, 2023
Faced
with
the
serious
consequences
resulting
from
abusive
and
repeated
use
of
synthetic
chemicals,
today
rethinking
crop
protection
is
more
than
necessary.
It
in
this
context
that
essential
oils
Lamiaceae
Ocimum
gratissimum
canum,
Poaceae
Cymbopogon
citratus
nardus
a
Rutaceae
Citrus
sp.
known
chemical
compositions
were
experimented.
The
evaluation
larvicidal
potential
was
done
by
method
topical
application
test
solutions,
on
L1-L2
stage
larvae
first
generation
S.
frugiperda
obtained
after
rearing
an
air-conditioned
room.
Lethal
concentrations
(LC10
,
LC50
LC90
)
determined
48
h.
After
assessing
oils,
molecular
docking
carried
out
to
study
protein-ligand
interactions
their
propensity
bind
insect
enzyme
sites
(AChE).
oil
O.
most
effective
lowest
lethal
=0.91
%,
=1.91
%
=3.92
%).
least
toxic
=5.44
=20.50
=77.41
Molecular
revealed
p-cymene
thymol
are
structurally
similar
AChE
active
site
via
predominantly
hydrophobic
H-bond
Tyr374
case
thymol.
constitutes
candidate
for
development
biological
insecticides
fight
against
pests
environment.
Phytochemical Analysis,
Год журнала:
2024,
Номер
unknown
Опубликована: Июль 14, 2024
Abstract
Introduction
The
genus
Salvia
L.,
a
member
of
the
family
Lamiaceae,
is
keystone
with
wide
range
medicinal
properties.
It
possesses
rich
metabolite
source
that
has
long
been
used
to
treat
different
disorders.
Objectives
Due
deficiency
untargeted
metabolomic
profiling
in
,
this
work
attempts
investigate
comprehensive
mass
spectral
library
matching,
computational
data
annotations,
exclusive
biomarkers,
specific
chemotypes,
intraspecific
profile
variation,
and
enrichment
by
case
study
five
species
.
Material
methods
Aerial
parts
each
were
subjected
QTRAP
liquid
chromatography–tandem
spectrometry
(LC–MS/MS)
analysis
workflow
based
on
metabolites.
A
multivariate
was
acquired
dataset
utilizing
MetaboAnalyst
6.0
Global
Natural
Products
Social
Molecular
Networking
(GNPS)
Web
Platform.
Results
approach
empowered
identification
117
metabolites
matching
92
nodes
annotated
automated
matching.
machine
learning
algorithm
as
substructural
topic
modeling,
MS2LDA,
further
implemented
explore
substructures,
resulting
four
Mass2Motifs.
newly
discovered
total
23
In
addition,
87
verified
biomarkers
58
GNPS
11
chemotypes
screened.
Conclusion
Integrative
annotation
platform
provide
through
workflow.
LC–MS/MS
unveiled
reliable
information
about
inter
levels
differentiation.
rigorous
investigation
presents
large‐scale
overview
new
insights
for
chemotaxonomy
pharmaceutical
studies.
