bioRxiv (Cold Spring Harbor Laboratory),
Journal Year:
2024,
Volume and Issue:
unknown
Published: Feb. 20, 2024
Abstract
Succinate
dehydrogenase
inhibitors
(SDHIs)
are
a
promising
class
of
fungicides
targeting
the
energy
production
pathway
pathogenic
fungi.
However,
overuse
has
led
to
resistance,
necessitating
development
new
and
effective
SDHIs.
This
study
takes
Transformer
model
generate
customized
virtual
library
potential
These
candidates
were
then
meticulously
screened
based
on
expert
knowledge
synthetic
feasibility,
ultimately
yielding
several
pyrazole
carboxamide
derivatives
as
leads.
Subsequent
synthesis,
antifungal
activity
testing,
structural
optimization
further
refined
these
leads
into
potent
SDHI
candidates.
work
marks
first
application
generative
design,
establishing
robust
workflow
for
generation,
screening,
evaluation,
structure
optimization.
provides
one
way
rational
design
future
SDHIs,
not
only
against
fungi,
but
potentially
other
agricultural
pathogens
well.
Chemistry & Biodiversity,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Oct. 24, 2024
Abstract
In
order
to
deeply
explore
the
effect
of
para‐substituents
on
antibacterial
activity
N
‐benzyl‐3‐methylbuten‐2‐
enamide
derivatives,
we
elaborately
synthesized
three
such
para‐substituted
derivatives
(compound
a
:
‐(4‐hydroxybenzyl)‐3‐methylbut‐2‐
enamide;
compound
b
‐(4‐isobutoxybenzyl)‐3‐
methylbut‐2‐enamide;
c
‐(4‐isopropoxybenzyl)
−3‐methylbut‐2‐
enamide),
which
structures
were
determined
by
ways
single
crystal
X‐ray
diffraction
data
analysis
mainly.
The
performance
experiments
showed
that
compounds
,
and
evaluated
for
their
(
Escherichia
coli
Staphylococcus
aureus,
Enterobacter
aerogenes
)
activities.
Among
them,
have
an
effective
reagents
E.
exhibiting
MIC
values
0.01,
0.01
g/mL,
respectively,
but
inactive
.
addition,
better
than
against
S.
aureus
with
0.02
g/mL.
These
results
provide
important
basis
further
study
properties
structure‐activity
relationship
these
compounds,
are
expected
valuable
reference
development
new
drugs.
bioRxiv (Cold Spring Harbor Laboratory),
Journal Year:
2024,
Volume and Issue:
unknown
Published: Feb. 20, 2024
Abstract
Succinate
dehydrogenase
inhibitors
(SDHIs)
are
a
promising
class
of
fungicides
targeting
the
energy
production
pathway
pathogenic
fungi.
However,
overuse
has
led
to
resistance,
necessitating
development
new
and
effective
SDHIs.
This
study
takes
Transformer
model
generate
customized
virtual
library
potential
These
candidates
were
then
meticulously
screened
based
on
expert
knowledge
synthetic
feasibility,
ultimately
yielding
several
pyrazole
carboxamide
derivatives
as
leads.
Subsequent
synthesis,
antifungal
activity
testing,
structural
optimization
further
refined
these
leads
into
potent
SDHI
candidates.
work
marks
first
application
generative
design,
establishing
robust
workflow
for
generation,
screening,
evaluation,
structure
optimization.
provides
one
way
rational
design
future
SDHIs,
not
only
against
fungi,
but
potentially
other
agricultural
pathogens
well.
