Modeling crystal structures with disorder using the<i>SHELXTL 5.0</i>software package

Burshtein, I. F.; Campana, Charles F.

doi:10.1107/s0108767396097255

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“…Unit cell measurements were carried out at 113.15 K. Using Olex2, structure solutions were performed with the ShelXT program, and structure refinement was conducted with ShelXL. The corresponding hydrogen bond analysis was provided by PLATON . Simulated PXRD patterns were obtained from Mercury software .…”

Section: Methodsmentioning

confidence: 99%

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Solubility Enhancement of Anticancer Drug Belinostat via the Co-crystallization Strategy: Synthesis, Characterization, and Antitumor Activity In Vitro Evaluation

Ouyang

Cao

et al. 2022

Crystal Growth & Design

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Belinostat (PXD101), a biopharmaceutical classification system II (BCSII) drug approved for treating refractory T-cell lymphoma, is currently administered by intravenous injection. To improve patient compliance, the development of oral formulations of PXD101 has attracted attention. Because the solubility and dissolution rate of active pharmaceutical ingredients can affect the therapeutic effect of the oral formulations, this work explores solid-state form modification of PXD101 by co-crystallization with four coformers, namely, theophylline, isonicotinamide (INA), isoniazid (INH), and l-proline (l-Pro) to solve the problem of poor water solubility. The four cocrystals were obtained on the basis of N–H···O, O–H···O, and O–H···N synthons. All the four obtained multicomponent crystals were characterized by powder X-ray diffraction (PXRD) and thermal analysis, meanwhile, crystal structure determination was performed by single-crystal XRD. The results of CrystalCMP show the similar packing patterns of PXD101-INA and PXD101-INH cocrystals. The data analysis from powder dissolution experiments suggested that the apparent solubility of the obtained multicomponent crystals is 1.14–2.22 times more than that of PXD101, and PXD101-l-Pro shows a completely different dissolution behavior from that of the other three cocrystals. Finally, 3-(4, 5-dimethylthiazol-2-yl)-2, 5-diphenyltetrazolium bromide (MTT) assay experiments demonstrated that the PXD101-INA cocrystal can significantly inhibit the proliferation of Michigan Cancer Foundation-7 (MCF-7) cells even at a low concentration (0.01 μM). Such results shed light on the potential value of multicomponent crystals in the further development of pharmaceutical products.

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Section: Methodsmentioning

confidence: 99%

“…The corresponding hydrogen bond analysis was provided by PLATON. 27 Simulated PXRD patterns were obtained from Mercury software. 28 Diamond was used to prepare the figures related to the crystal packing.…”

Section: Introductionmentioning

confidence: 99%

Solubility Enhancement of Anticancer Drug Belinostat via the Co-crystallization Strategy: Synthesis, Characterization, and Antitumor Activity In Vitro Evaluation

Ouyang

Cao

et al. 2022

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

Modeling crystal structures with disorder using theSHELXTL 5.0software package

Cited by 1 publication

References 0 publications

Solubility Enhancement of Anticancer Drug Belinostat via the Co-crystallization Strategy: Synthesis, Characterization, and Antitumor Activity In Vitro Evaluation

Solubility Enhancement of Anticancer Drug Belinostat via the Co-crystallization Strategy: Synthesis, Characterization, and Antitumor Activity In Vitro Evaluation

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