Continuous Antisolvent Crystallization of Carbamazepine Dihydrate: Experiments and Modeling
Industrial & Engineering Chemistry Research,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 13, 2025
Continuous
antisolvent
crystallization
of
carbamazepine
dihydrate
was
carried
out
in
three
crystallizers,
namely,
stirred
tank,
oscillatory
baffle
crystallizer,
and
fluidic
oscillator
(with
a
helical
coil).
A
generalized
population
balance
model
is
developed
using
tanks-in-series
framework.
Options
for
providing
multiple
input
locations
internal
recycling
have
been
implemented.
The
kinetics
were
estimated
by
fitting
the
experimentally
measured
particle-size
distributions
concentration
profiles.
able
to
describe
continuous
experiments
reasonably
well
all
crystallizers
considered
this
work.
feed
supersaturation
found
influence
yield
process
10%
increase
on
increasing
from
1.5
4.5.
residence
time
both
distribution
overall
(increasing
12
24
min,
increased
particle
size
55
μm).
Under
same
operating
conditions,
baffled
crystallizer
surpassed
that
tank
approximately
10%.
presented
results
will
provide
sound
basis
further
work
optimization
carbamazepine.
Язык: Английский
One Size Fits All? Development of the CPOSS209 Data Set of Experimental and Hypothetical Polymorphs for Testing Computational Modeling Methods
Crystal Growth & Design,
Год журнала:
2025,
Номер
25(9), С. 3186 - 3209
Опубликована: Апрель 28, 2025
Organic
crystal
structure
prediction
(CSP)
studies
have
led
to
the
rapid
development
of
methods
for
predicting
relative
energies
known
and
computer-generated
structures.
There
is
a
compromise
between
level
theoretical
treatment,
its
reliability
across
different
types
organic
systems,
how
accuracy
depends
on
size
shape
unit
cell,
number
structures
that
can
be
modeled
at
an
affordable
computational
cost.
We
used
our
database
studies,
often
performed
as
complement
experimental
screening,
produce
sets
comprising
6
15
structures,
covering
polymorphs,
observed
packings
closely
related
molecules,
CSP-generated
energetically
competitive
but
distinct
20
molecules.
These
been
chosen
illustrate
some
issues
need
consideration
in
any
lattice
energy
method,
seeking
generally
applicable
moderate-sized
including
small
drug
included
crystallization
reported
polymorphs.
In
all
examples,
original
CSP
electronic
calculations
molecule
give
conformational
anisotropic
atom-atom
model
electrostatic
intermolecular
energy,
combined
with
empirical
"exp-6"
repulsion
dispersion
energy.
The
are
compared
those
obtained
by
reoptimizing
periodic,
plane-wave,
dispersion-corrected
density
functional
theory,
specifically
PBE
TS
correction,
single
point
where
many
body
(MBD)
correction
applied,
example
widely
"workhorse"
method.
use
this
data
set
preliminary
test
modeling
illustrated
two
Machine
Learned
Foundation
Models,
MACE-MP-0
MACE-OFF23.
challenges
putative
polymorphs
range
their
energies,
possible
agreement
illustrated.
Very
similar
molecules
differ
significantly
observed,
only
partially
reflecting
polymorph
screening
experiments
produced
approaches
based
purely
thermodynamic
paradigm.
Язык: Английский
Novel Drug–Drug Cocrystalline Forms of Carbamazepine with Sulfacetamide: Preparation, Characterization, and In Vitro/In Vivo Performance Evaluation
Pharmaceutics,
Год журнала:
2025,
Номер
17(5), С. 678 - 678
Опубликована: Май 21, 2025
Objectives:
Drug–drug
cocrystallization
represents
a
promising
approach
for
the
development
of
novel
combination
drugs
with
improved
physicochemical
and
biopharmaceutical
properties.
The
aim
present
research
is
to
prepare
drug-drug
cocrystalline
forms
antiepileptic
drug
carbamazepine
(CBZ)
sulfacetamide
(SCTM).
Methods:
CBZ
cocrystal
methanol
solvate
hydrate
were
prepared
via
solvent
evaporation
technique
characterized
by
single
crystal
X-ray
diffraction,
differential
scanning
calorimetry
thermogravimetric
analysis.
Results:
Single-crystal
diffraction
thermal
analysis
revealed
that
multicomponent
solids
are
isostructural,
wherein
molecule
does
not
play
structure-forming
role.
To
optimize
synthesis
[CBZ+SCTM+H2O]
(1:1:0.7),
binary
ternary
phase
diagrams
constructed
in
acetonitrile
at
25
°C.
A
thorough
investigation
behavior
aqueous
solution
showed
pH
dissolution
medium
exerted
significant
effect
on
stability
solubility
(1:1:0.7).
According
diffusion
experiments
buffer
6.5,
an
enhanced
rate
flux
CBZ.
Pharmacokinetic
studies
rabbits
exhibited
comparable
bioavailability
parent
Conclusions:
Overall,
this
work
reports
preparation
hydrate,
which
can
be
considered
as
alternative
solid
form
oral
usage,
possessing
additive
pharmacological
effect.
Язык: Английский
Pharmaceutical Cocrystals for Drug Delivery
Burger's Medicinal Chemistry and Drug Discovery,
Год журнала:
2025,
Номер
unknown, С. 1 - 62
Опубликована: Май 26, 2025
Abstract
Pharmaceutical
cocrystals
offer
the
ability
to
tune
solubility,
permeability,
tableting,
and
bioavailability
of
a
solid,
oral
drug
formulation
without
changing
chemical
structure
molecule.
Crystal
engineering
pharmaceutical
salts
via
supramolecular
heterosynthons
with
acceptable
generally
recognized
as
safe
(GRAS)
coformers
provides
platform
technology
for
improving
efficacy
optimal
delivery.
With
almost
90%
drugs
in
Biopharmaceutics
Classification
System
(BCS)
class
II
IV
suffering
from
low‐solubility
and/or
low‐permeability
challenges,
have
provided
an
opportune
intervention
populating
pipeline
over
past
decade.
From
prototype
cocrystal
itraconazole‐succinic
acid
first
salt‐cocrystal
complex
Entresto
containing
valsartan‐sacubitril,
this
review
covers
origins
subject
early
2000s
peak
growth
curve
model
systems
between
2005
2015,
successful
lab‐to‐market
translation
witnessed
The
combined
application
machine
learning
neural
network
tools
is
bringing
speed
accuracy
research
exercise
designing
drug–coformer
therapeutic
properties.
This
article
snapshot
summary
latest
trends
leading
discovery,
development,
continuous
manufacturing.
Язык: Английский
The interplay between hydrogen bonds and stacking/T-type interactions in molecular cocrystals
Communications Chemistry,
Год журнала:
2024,
Номер
7(1)
Опубликована: Дек. 2, 2024
Abstract
Supramolecular
synthon
and
hydrogen
bond
pairing
approaches
have
influenced
the
understanding
of
cocrystal
formation
for
decades,
but
are
bonds
really
dominant
interaction
in
cocrystals?
To
investigate
this,
an
extensive
analysis
1:1
two-component
cocrystals
Cambridge
Structural
Database
was
undertaken,
revealing
that
stacking
T-type
interactions
just
as,
if
not
more
important
than
molecular
cocrystals.
A
total
84%
most
common
coformers
dataset
aromatic.
When
analysing
dimers,
only
20%
consist
solely
strong
bonds,
with
over
50%
contacts
involving
interactions.
Combining
strength
frequency,
both
stacking/T-type
contribute
equally
to
stabilisation
lattices.
Therefore,
we
state
crystal
engineering
design
concepts
future
should
revolve
around
supramolecular
via
instead
consider
optimising
bonding
Язык: Английский