CrystEngComm, Год журнала: 2021, Номер 23(22), С. 3995 - 4004
Опубликована: Янв. 1, 2021
Methanol and methyl acetate molecules played different roles in the formation of SM–M amoxicillin sodium heterosolvate. A two-step desolvation mechanism novel heterosolvates was proposed.
Язык: Английский
Crystal Growth & Design, Год журнала: 2022, Номер 22(7), С. 4513 - 4527
Опубликована: Июнь 15, 2022
Controlling the physical properties of solid forms for active pharmaceutical ingredients (APIs) through cocrystallization is an important part drug product development. However, it difficult to know a priori which coformers will form cocrystals with given API, and current state-of-the-art cocrystal discovery involves expensive, time-consuming, and, at early stages development, API material-limited experimental screen. We propose systematic, high-throughput computational approach primarily aimed identifying API/coformer pairs that are unlikely lead experimentally observable can therefore be eliminated only brief check, from any investigation. On basis well-established crystal structure prediction (CSP) methodology, proposed derives its efficiency by not requiring expensive quantum mechanical calculations beyond those already performed CSP investigation neat itself. The assumptions tested on 30 potential 1:1 multicomponent systems (cocrystals solvate) involving 3 9 one solvent. This complemented detailed all pairs, led five new (three API-coformer combinations, polymorphic example, different stoichiometries) cis-aconitic acid polymorph. indicates that, some APIs, significant proportion could investigated thereby saving considerable effort.
Язык: Английский
Процитировано
33
Crystal Growth & Design, Год журнала: 2022, Номер 23(1), С. 142 - 167
Опубликована: Ноя. 29, 2022
The transformation of a pharmaceutical solid from an anhydrous crystal into hydrated form during drug development represents risk to product's safety and efficacy due the potential impact on stability, bioavailability, manufacturability. In this work, we examine 10 classical free energy simulation protocols evaluate thermodynamic stability crystals relative their forms. Molecular dynamics simulations are used compute Gibbs energies three pharmaceutically relevant systems using two fixed-charge potentials, GAFF OPLS, as well polarizable AMOEBA model. addition, explore variety water models, including TIP3P, TIP4P, AMOEBA, for both interstitial effects ambient humidity. model predicts values most consistent with experimental measurements among models examined. benefits fully fixed-charged appear derive predominantly better treatment water's dipole moment in crystalline phase. Despite improved physical treatment, find that no single produces reliable predictions phase boundary between theory alone. However, show accurate diagrams can be constructed by introducing experimentally determined coexistence point. With data point input, is correctly predicted within 10% humidity temperature range 15 75 °C all Furthermore, demonstrate known differences various potentials become insignificant, yield boundaries regardless whether polarization included significant temperature-dependent error cancellation models.
Язык: Английский
Процитировано
20
Crystal Growth & Design, Год журнала: 2024, Номер 24(3), С. 1438 - 1457
Опубликована: Янв. 17, 2024
A thorough re-examination of sulfaguanidine's (SGD) solid-state behavior was conducted, 65 years after the initial report on SGD polymorphism. This investigation focuses polymorphic nature compound, formation hydrates and solvates, pivotal role experimental computational methods in screening, assessing stability, understanding transformation processes. The findings confirm presence five anhydrates (
Язык: Английский
Процитировано
5
CrystEngComm, Год журнала: 2020, Номер 22(43), С. 7341 - 7349
Опубликована: Янв. 1, 2020
CSD data mining and energy calculations show that coformer self-interactions might significantly contribute to the packing stabilization of cocrystals.
Язык: Английский
Процитировано
25
CrystEngComm, Год журнала: 2021, Номер 23(7), С. 1555 - 1565
Опубликована: Янв. 1, 2021
Data informatics methods applied to the Cambridge Structural Database reveal shifting trends in solvate formation and inherent biases symmetry packing fraction of solvates their solvent-free analogues.
Язык: Английский
Процитировано
20
Crystal Growth & Design, Год журнала: 2021, Номер 21(12), С. 6924 - 6936
Опубликована: Окт. 26, 2021
Changes in molecular conformation and its relationship with crystal polymorphism have been well documented previous work. To the best of our knowledge, however, effect solvate formation on has never explored. Using Cambridge Structural Database combination modeling, we provide insights into impact adopted by a compound whether such is different to that found neat form(s). Typically, more flexible molecule is, higher chances conformational change occurs upon formation. There are no trends as relative stability conformers their likelihood be observed either solvates or forms. conformer energy differences solvate-neat form pairs small (<5 kJ/mol) when larger (>15 kJ/mol), these can reduced significantly both solvent thermal effects considered simulations. This highlights importance computing contributions energies accounting for environmental effects. Overall, find mirrors behavior polymorphism.
Язык: Английский
Процитировано
15
Crystal Growth & Design, Год журнала: 2024, Номер 24(12), С. 5139 - 5150
Опубликована: Июнь 4, 2024
Azo-pyridinic derivatives are renowned for their ability to undergo reversible molecular switching when exposed light. By combining the photoresponsive properties of azo-benzene with supramolecular capabilities pyridyl groups, azo-pyridines offer a route develop multifunctional responsive materials through noncovalent interactions or chemical reactions. Although azo-pyridine and its commonly used in crystal engineering, spectroscopic characterization is typically limited solution only poor attention has been given behavior solid state. Here, we present library azo-pyridinic designed as potential compounds different behaviors based on decoration phenyl ring. Comprehensive characterization, including structure, thermal analysis, was performed all compounds. Finally, trans-to-cis isomerization propensity state correlated structures.
Язык: Английский
Процитировано
2
CrystEngComm, Год журнала: 2020, Номер 22(43), С. 7447 - 7459
Опубликована: Янв. 1, 2020
Using
crystallography
to
search
for
nucleation
pathways:
α
and
β
polymorphs
of
Язык: Английский
Процитировано
15
Crystallography Reviews, Год журнала: 2021, Номер 27(2), С. 102 - 123
Опубликована: Апрель 3, 2021
Cocrystallization is an extensively used method in Crystal Engineering for tuning the properties of target compounds by pairing them with ad-hoc selected molecular partners (i.e. coformers) a stoichiometric ratio within same crystal structure. The formation new intermolecular network significantly alters physical–chemical final material, becoming crucial applications such as pharmaceutical, agrochemical and nuctraceutical where cocrystals are largely investigated. Although, majority reported literature so far generally made coformers which solid at room temperature, there no restriction using liquid or low melting coformer. This contribution aims reviewing some significant cases cocrystallization to stabilize ingredients, that poorly stable their manufacturing, transportation, storage conditions present considerable environmental, logistical, cost-related challenges.
Язык: Английский
Процитировано
14
Crystal Growth & Design, Год журнала: 2022, Номер 22(12), С. 6857 - 6862
Опубликована: Ноя. 14, 2022
The crystallization and polymorph control of rigid polar molecules by solvent polarity was investigated for the case 1,2,9,10,11-pentafluorotetracene (F5TET), an extended π-conjugated molecule with large in-plane dipole moment. Liquid assisted from solvents results in a dipole-parallel molecular arrangement crisscross packing. By contrast, nonpolar lead to more stable polymorph, which exhibits dipole-antiparallel slip-stacked Since both polymorphs no are incorporated crystal lattice, we attribute different growth modes screening electrostatic forces during nucleation. emphasize that must be considered when exploring polymorphic landscape materials, is particularly important organic semiconductors typically consist rather low solubility, thus hampering normal solution crystallization.
Язык: Английский
Процитировано
10