ACS Catalysis,
Journal Year:
2025,
Volume and Issue:
15(4), P. 3525 - 3534
Published: Feb. 12, 2025
In
this
work,
we
present
a
dedicated,
high-throughput
reaction
optimization
platform
allowing
for
the
rapid
evaluation
of
regiodivergent
C–H
borylation
protocols
while
minimizing
amount
starting
material
required.
The
workflow
was
applied
to
diverse
set
fragment-like
compounds,
pharmaceuticals,
and
agrochemicals,
its
practicality
demonstrated
by
successfully
isolating
36
derivatives
bioactive
compounds.
Leveraging
informer
library
approach,
provide
comprehensive,
side-by-side
comparison
catalytic
methods,
revealing
insights
into
strengths,
limitations,
versatility
each
protocol.
Surprising
reactivity
patterns,
effectiveness
ligand-free
borylation,
utility
previously
reported
directed
catalysts
outside
their
expected
substrate
scope
have
been
noticed.
This
study
highlights
potential
dedicated
platforms
expand
practical
late-stage
functionalization
pharmaceutical
agrochemical
research.
Russian Chemical Reviews,
Journal Year:
2023,
Volume and Issue:
92(12), P. RCR5104 - RCR5104
Published: Dec. 1, 2023
After
the
appearance
of
green
chemistry
concept,
which
was
introduced
in
vocabulary
early
1990s,
its
main
statements
have
been
continuously
developed
and
modified.
Currently,
there
are
10–12
cornerstones
that
should
form
basis
for
an
ideal
chemical
process.
This
review
analyzes
accumulated
experience
achievements
towards
design
products
processes
reduce
or
eliminate
use
generation
hazardous
substances.
The
presents
views
leading
Russian
scientists
specializing
various
fields
this
subject,
including
homogeneous
heterogeneous
catalysis,
fine
basic
organic
synthesis,
electrochemistry,
polymer
chemistry,
based
on
bio-renewable
feedstocks
energetic
compounds
materials.
A
new
approach
to
quantitative
evaluation
environmental
friendliness
by
authors
is
described.
<br>
bibliography
includes
1761.
Acta Pharmaceutica Sinica B,
Journal Year:
2023,
Volume and Issue:
14(3), P. 1030 - 1076
Published: Nov. 18, 2023
Synthetic
chemistry
plays
an
indispensable
role
in
drug
discovery,
contributing
to
hit
compounds
identification,
lead
optimization,
candidate
drugs
preparation,
and
so
on.
As
Nobel
Prize
laureate
James
Black
emphasized,
"the
most
fruitful
basis
for
the
discovery
of
a
new
is
start
with
old
drug"
Angewandte Chemie International Edition,
Journal Year:
2024,
Volume and Issue:
63(19)
Published: March 18, 2024
Abstract
Unnatural
amino
acids,
and
their
synthesis
by
the
late‐stage
functionalization
(LSF)
of
peptides,
play
a
crucial
role
in
areas
such
as
drug
design
discovery.
Historically,
LSF
biomolecules
has
predominantly
utilized
traditional
synthetic
methodologies
that
exploit
nucleophilic
residues,
cysteine,
lysine
or
tyrosine.
Herein,
we
present
photocatalytic
hydroarylation
process
targeting
electrophilic
residue
dehydroalanine
(Dha).
This
possesses
an
α
,
β
‐unsaturated
moiety
can
be
combined
with
various
arylthianthrenium
salts,
both
batch
flow
reactors.
Notably,
setup
proved
instrumental
for
efficient
scale‐up,
paving
way
unnatural
acids
peptides
substantial
quantities.
Our
approach,
being
inherently
mild,
permits
diversification
even
when
they
contain
sensitive
functional
groups.
The
readily
available
salts
facilitate
seamless
integration
Dha‐containing
wide
range
arenes,
blueprints,
natural
products,
culminating
creation
unconventional
phenylalanine
derivatives.
synergistic
effect
high
group
tolerance
modular
characteristic
aryl
electrophile
enables
peptide
conjugation
ligation
conditions.
Nature Communications,
Journal Year:
2024,
Volume and Issue:
15(1)
Published: April 18, 2024
Catalysed
C-H
activation
has
emerged
as
a
transformative
platform
for
molecular
synthesis
and
provides
new
opportunities
in
drug
discovery
by
late-stage
functionalisation
(LSF)
of
complex
molecules.
Notably,
small
aliphatic
motifs
have
gained
significant
interest
medicinal
chemistry
their
beneficial
properties
applications
sp
Chemical Science,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 9, 2024
Large
language
models
(LLMs)
have
emerged
as
powerful
tools
in
chemistry,
significantly
impacting
molecule
design,
property
prediction,
and
synthesis
optimization.
This
review
highlights
LLM
capabilities
these
domains
their
potential
to
accelerate
scientific
discovery
through
automation.
We
also
LLM-based
autonomous
agents:
LLMs
with
a
broader
set
of
interact
surrounding
environment.
These
agents
perform
diverse
tasks
such
paper
scraping,
interfacing
automated
laboratories,
planning.
As
are
an
emerging
topic,
we
extend
the
scope
our
beyond
chemistry
discuss
across
any
domains.
covers
recent
history,
current
capabilities,
design
agents,
addressing
specific
challenges,
opportunities,
future
directions
chemistry.
Key
challenges
include
data
quality
integration,
model
interpretability,
need
for
standard
benchmarks,
while
point
towards
more
sophisticated
multi-modal
enhanced
collaboration
between
experimental
methods.
Due
quick
pace
this
field,
repository
has
been
built
keep
track
latest
studies:
https://github.com/ur-whitelab/LLMs-in-science.
Journal of the American Chemical Society,
Journal Year:
2024,
Volume and Issue:
146(8), P. 5580 - 5596
Published: Feb. 12, 2024
Under
mild
blue-light
irradiation,
α-acylated
saturated
heterocycles
undergo
a
photomediated
one-atom
ring
contraction
that
extrudes
heteroatom
from
the
cyclic
core.
However,
for
nitrogenous
heterocycles,
this
powerful
skeletal
edit
has
been
limited
to
substrates
bearing
electron-withdrawing
substituents
on
nitrogen.
Moreover,
mechanism
and
wavelength-dependent
efficiency
of
transformation
have
remained
unclear.
In
work,
we
increased
electron
richness
nitrogen
in
azacycles
improve
light
absorption
strengthen
critical
intramolecular
hydrogen
bonding
while
enabling
direct
installation
photoreactive
handle.
As
result,
broadly
expanded
substrate
scope,
including
underexplored
electron-rich
previously
unsuccessful
now
achieved.
The
significantly
improved
yields
diastereoselectivities
facilitated
reaction
rate,
kinetic
isotope
effect
(KIE),
quenching
studies,
addition
determination
quantum
yields.
Guided
by
these
propose
revised
ET/PT
contraction,
which
is
additionally
corroborated
computational
characterization
lowest-energy
excited
states
through
time-dependent
DFT.
at
wavelengths
longer
than
those
strongly
absorbed
was
investigated
rate
measurements,
revealed
red
shift
photochemical
action
plot
relative
absorbance.
elucidated
mechanistic
photophysical
details
effectively
rationalize
empirical
observations,
additive
effects,
were
poorly
understood.
Our
findings
not
only
demonstrate
enhanced
synthetic
utility
shed
but
may
also
offer
valuable
guidance
understanding
reactivity
related
systems.
