The Journal of Physical Chemistry B,
Год журнала:
2024,
Номер
128(50), С. 12559 - 12570
Опубликована: Дек. 10, 2024
Aggregation-induced
emission
(AIE)
phenomena
have
garnered
significant
attention
due
to
their
applications
in
various
fields,
ranging
from
materials
science
biomedicine.
Despite
substantial
progress,
the
underlying
mechanism
governing
AIE
activity
of
molecules
remains
elusive.
This
study
employs
a
comprehensive
and
multiscale
approach,
combining
experimental
theoretical
methodologies,
discern
determinants
activity.
Our
investigations
involve
synthesizing
four
organic
with
D-π–A-D
architecture,
accompanied
by
quantum
mechanics
(QM)
molecular
dynamics
(MD)
simulations,
providing
deep
understanding
interactions
within
aggregates.
The
symmetry-adapted
perturbation
theory
(SAPT)
calculations
further
corroborate
our
findings,
revealing
clear
correlation
between
type
aggregate
formed.
Specifically,
we
demonstrate
that
AIE-active
exhibit
distinctive
J-type
aggregation
characterized
enhanced
S1
state.
In
contrast,
AIE-inactive
adopt
an
H-type
configuration,
where
state
is
constrained.
addition,
investigated
subcellular
localization
molecules,
lipid
droplets.
findings
contribute
fundamental
provide
insights
into
design
principles
for
potential
advanced
sensing
imaging
technologies.
The Journal of Physical Chemistry B,
Год журнала:
2024,
Номер
128(47), С. 11768 - 11775
Опубликована: Ноя. 14, 2024
Nile
Red
is
a
fluorescent
dye
used
extensively
in
bioimaging
due
to
its
strong
solvatochromism.
The
photophysics
underpinning
Red's
fluorescence
has
been
disputed
for
decades,
with
some
studies
claiming
that
the
fluoresces
from
two
excited
states
and/or
main
emissive
state
twisted
and
intramolecular
charge-transfer
(ICT)
character
as
opposed
planar
ICT
(PICT).
To
resolve
these
long-standing
questions,
combined
experimental
theoretical
study
was
unravel
mechanism
of
fluorescence.
Time-resolved
measurements
indicated
emission
occurs
single
state.
Theoretical
calculations
revealed
no
evidence
low-lying
TICT
state,
S
Postępy Biochemii,
Год журнала:
2024,
Номер
70(2), С. 150 - 172
Опубликована: Июнь 5, 2024
Luminescence
has
found
wide
application
in
biology,
biotechnology
and
medicine.
Particularly,
fluorescent
bioluminescent
probes
allow
visualization
of
molecular
targets
at
the
cellular
level
even
macromolecules
or
single
small-molecule
analytes.
Among
most
reliable
tools
for
are
so-called
responsive
probes,
which
change
intensity
colour
emitted
signal
after
interaction
with
a
target.
The
majority
such
detection
analyte.
Meanwhile,
processes
human
body
involve
multiple
elements.
To
better
understand
these
mechanisms,
it
is
possible
to
use
several
simultaneously.
However,
this
poses
risk
their
different
uptake
by
cells
metabolism.
In
order
provide
more
response,
multi-analyte
multi-responsive
being
developed.
Examples
will
be
discussed
article,
divided
based
on
response
mechanism
detected
changes
within
cell.
Proceedings of the Shevchenko Scientific Society Series Сhemical sciences,
Год журнала:
2024,
Номер
2024(75), С. 59 - 65
Опубликована: Окт. 4, 2024
The
study
examined
the
interaction
of
a
new
ESIPT
fluorescent
probe,
which
is
based
on
4`-dodecyl¬carboxy-substituted
3-hydroxyflavone,
with
polyvinylpyrrolidone
(PVP)
at
varying
polymer
concentrations.
Through
fluorimetric
titration,
it
was
determined
that
probe's
affinity
to
relies
concentration
and
morphology
PVP
in
solution.
At
low
concentrations,
slight
increase
fluorescence
intensity
hypsochromic
shift
were
observed,
indicating
weak
probe-polymer
interaction.
A
significant
amplification
probe
signal
noticed
high
solutions,
suggesting
penetration
into
hydrophobic
environment
matrix.
It
observed
forms
dense
spatial
structure,
increasing
polymer.
Molecular
docking
calculations
utilized
investigate
molecular
aspects
binding
interactions
ФЛ-С11СООН
macromolecules
different
sizes
structures
studied.
found
structure
plays
crucial
role
binding.
indicated
exhibited
(-4.5
kcal/mol)
an
unfolded
conformation
PVP100.
Conversely,
certain
sites
compact,
globular
matrix
PVP1440
able
accommodate
-7.3
kcal/mol.
long-alkyl
chain
anchor
within
In
summary,
demonstrated
long-chain
fatty
acid-functionalized
3-hydroxyflavone
derivatives
have
great
potential
as
environment-sensitive
probes
for
studying
microscopic
synthetic
polymers,
macromolecules,
organized
solutions.
The Journal of Physical Chemistry B,
Год журнала:
2024,
Номер
128(50), С. 12559 - 12570
Опубликована: Дек. 10, 2024
Aggregation-induced
emission
(AIE)
phenomena
have
garnered
significant
attention
due
to
their
applications
in
various
fields,
ranging
from
materials
science
biomedicine.
Despite
substantial
progress,
the
underlying
mechanism
governing
AIE
activity
of
molecules
remains
elusive.
This
study
employs
a
comprehensive
and
multiscale
approach,
combining
experimental
theoretical
methodologies,
discern
determinants
activity.
Our
investigations
involve
synthesizing
four
organic
with
D-π–A-D
architecture,
accompanied
by
quantum
mechanics
(QM)
molecular
dynamics
(MD)
simulations,
providing
deep
understanding
interactions
within
aggregates.
The
symmetry-adapted
perturbation
theory
(SAPT)
calculations
further
corroborate
our
findings,
revealing
clear
correlation
between
type
aggregate
formed.
Specifically,
we
demonstrate
that
AIE-active
exhibit
distinctive
J-type
aggregation
characterized
enhanced
S1
state.
In
contrast,
AIE-inactive
adopt
an
H-type
configuration,
where
state
is
constrained.
addition,
investigated
subcellular
localization
molecules,
lipid
droplets.
findings
contribute
fundamental
provide
insights
into
design
principles
for
potential
advanced
sensing
imaging
technologies.
