Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads
Molecular Diversity,
Год журнала:
2024,
Номер
unknown
Опубликована: Фев. 7, 2024
Язык: Английский
Design, Synthesis, and Nematicidal Activity of Novel Amide Derivatives Containing an 1,2,4/1,3,4-Oxadiazole Moiety against Bursaphelenchus xylophilus
Journal of Agricultural and Food Chemistry,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 12, 2025
To
discover
novel
structural
nematicides,
79
amide
compounds
containing
1,2,4/1,3,4-oxadiazole
moiety
were
designed,
synthesized,
and
evaluated
for
nematicidal
efficacy
against
second-stage
juveniles
of
Bursaphelenchus
xylophilus
(B.
xylophilus).
Notably,
some
exhibited
superior
efficacy,
example,
the
LC50
values
11,
39,
40,
48,
49,
51,
52,
54
7.4,
31.0,
35.3,
10.3,
12.7,
6.9,
21.5,
52.2
mg/L,
respectively,
with
activities
significantly
surpassing
that
tioxazafen
(79.3
mg/L).
Compound
51
multifaceted
activity
through
suppression
motility,
feeding,
reproduction,
combined
induction
oxidative
stress.
reduced
nematode
protein
content
impaired
antioxidant
capacity.
Meanwhile,
compound
demonstrates
binding
energy
interaction
mode
succinate
dehydrogenase
(SDH),
showing
potent
SDH
inhibition
(IC50
=
15.0
μmol/L).
Therefore,
which
may
become
a
potential
inhibitor,
interferes
metabolism
by
inhibiting
activity,
resulting
in
death.
Язык: Английский
Design, synthesis, biological evaluation and computational studies of 4-Aminopiperidine-3, 4-dihyroquinazoline-2-uracil derivatives as promising antidiabetic agents
Scientific Reports,
Год журнала:
2024,
Номер
14(1)
Опубликована: Ноя. 3, 2024
A
novel
series
of
4-aminopiperidin-3,4-dihyroquinazoline-2-uracil
derivatives
(9a-9
L)
were
logically
designed
and
synthesized
as
potent
DPP4
inhibitors
antidiabetic
agents.
Chemical
structure
all
new
compounds
confirmed
by
different
spectroscopic
methods.
The
evaluated
using
a
MAK
203
kit
in
comparison
with
Sitagliptin.
biological
evaluation
revealed
that
compound
9i
bearing
chloro
substitution
on
phenyl
moiety
6-bromo
quinazoline
ring
had
promising
inhibitory
activity
IC50
=
9.25
±
0.57
µM.
toxicity
test
safety
profile
them.
Kinetic
studies
showed
exhibited
competitive-type
inhibition
Ki
value
12.01
Computational
approach
supported
the
rationality
our
design
strategy,
represented
appropriate
binding
interactions
active
sites
target.
MD
simulation
outputs
validated
stability
ligand
at
site.
Also,
Density
functional
theory
(DFT)
including
HOMO-LUMO
energies,
ESP
map,
thermochemical
parameters,
theoretical
IR
spectrum
was
employed
to
study
reactivity
descriptors
9a
most
least
respectively.
Based
DFT
study,
softer
and,
result,
more
reactive
than
9a.
Taken
together,
results
potential
candidates
for
developing
some
managing
type
2
diabetes.
Язык: Английский
New S- and N-alkyl functionalized bis-1,2,4-Triazolyl-based Derivatives as Potential Dual EGFRWT and EGFRT790M Inhibitors: Synthesis, Anti-proliferative Evaluation, Molecular Docking Study and ADMET Studies
Journal of Molecular Structure,
Год журнала:
2024,
Номер
unknown, С. 140720 - 140720
Опубликована: Ноя. 1, 2024
Язык: Английский