Future Medicinal Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown, P. 1 - 13
Published: May 5, 2025
This
study
investigated
the
larvicidal
potential
of
Knoevenagel
adducts
against
Aedes
aegypti
larvae
to
develop
sustainable
alternatives
for
controlling
disease
vectors
like
dengue.
Larvicidal
activity
(1a-l)
was
evaluated
on
fourth-stage
larvae.
Additional
analyses
included
nitric
oxide
measurement,
cell
profiling,
toxicity
assessment,
molecular
docking,
dynamics
simulation,
and
ADMET
(Absorption,
Distribution,
Metabolism,
Toxicity)
evaluation.
Compounds
1c
1g
showed
high
efficacy,
with
LC50
values
3.39
5.13
ppm.
Hemolymph
analysis
revealed
altered
hemocyte
composition,
indicating
an
immune
response,
though
levels
remained
unchanged.
Molecular
docking
identified
strong
interactions
between
FKBP12
enzyme
(PDB:
3UQI)
adducts.
Compound
had
highest
probability
binding
affinity,
while
validated
by
biological
assays.
confirmed
stable
FKBP12,
both
displaying
significant
van
der
Waals
contributions.
highlighted
as
a
less
toxic
compound,
minimal
mutagenic
risk,
favorable
pharmacokinetics,
bioavailability.
are
promising
candidates
effective,
selective,
environmentally
friendly
larvicides.
Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: Feb. 27, 2025
Density
functional
theory
(DFT)
calculations
were
conducted
to
examine
the
inductive
charge
transferring
from
noble
gas
(Ng)
atoms
borole
structure.
The
indicate
that
all
especially
heavier
ones
can
induce
B
atom
of
structure
and
decrease
its
antiaromaticity
nature.
In-depth,
Ng∙∙∙B
interaction
analyses
reveal
serve
as
donor
fragments
in
formation
donor–acceptor
non-covalent
interactions.
It
has
been
demonstrated
successively
form
aromaticity
induction
via
interacting
with
Journal of Computational Chemistry,
Journal Year:
2025,
Volume and Issue:
46(9)
Published: April 2, 2025
Quantum
chemical
simulations
were
utilized
to
investigate
the
nature
of
bonding
N3-,
P3-,
As3-,
O2-,
S2-,
Se2-,
F-,
Cl-,
and
Br-
anions
with
designed
anion
receptor
cyclopenta-2,4-diene-1,1-diylbis(borane)
abbreviated
as
CPDB
consecutive
hyperconjugative
aromaticity
in
its
cyclopentadiene
ring.
Various
analytical
tools,
including
quantum
theory
atoms
molecules
(QTAIM),
Electron
Localization
function
(ELF),
reduced
density
gradient
(RDG)
employed
explore
interaction
between
selected
structure.
Moreover,
changes
bond
lengths
(∆BL),
harmonic
oscillator
model
(HOMA),
localized
orbital
locator
purely
contributed
by
π-orbitals
(LOL-π)
analyses
performed
study
upon
accepting.
The
findings
indicate
that
are
connected
structure
through
electron
deficiency
B
can
induce
via
Schleyer's
CPBD's
interactions
effect
each
is
discussed
detail.
Future Medicinal Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown, P. 1 - 13
Published: May 5, 2025
This
study
investigated
the
larvicidal
potential
of
Knoevenagel
adducts
against
Aedes
aegypti
larvae
to
develop
sustainable
alternatives
for
controlling
disease
vectors
like
dengue.
Larvicidal
activity
(1a-l)
was
evaluated
on
fourth-stage
larvae.
Additional
analyses
included
nitric
oxide
measurement,
cell
profiling,
toxicity
assessment,
molecular
docking,
dynamics
simulation,
and
ADMET
(Absorption,
Distribution,
Metabolism,
Toxicity)
evaluation.
Compounds
1c
1g
showed
high
efficacy,
with
LC50
values
3.39
5.13
ppm.
Hemolymph
analysis
revealed
altered
hemocyte
composition,
indicating
an
immune
response,
though
levels
remained
unchanged.
Molecular
docking
identified
strong
interactions
between
FKBP12
enzyme
(PDB:
3UQI)
adducts.
Compound
had
highest
probability
binding
affinity,
while
validated
by
biological
assays.
confirmed
stable
FKBP12,
both
displaying
significant
van
der
Waals
contributions.
highlighted
as
a
less
toxic
compound,
minimal
mutagenic
risk,
favorable
pharmacokinetics,
bioavailability.
are
promising
candidates
effective,
selective,
environmentally
friendly
larvicides.
