Using singular value decomposition to analyze drug/β-cyclodextrin mixtures: insights from X-ray powder diffraction patterns

Hasegawa, Kanji; Goto, Satoru; Tsunoda, Chihiro; Kuroda, Chihiro; Okumura, Yuta; Hiroshige, Ryosuke; Wada-Hirai, Ayako; Shimizu, Shota; Yokoyama, Hideshi; Tsuchida, Tomohiro

doi:10.1039/d3cp02737f

Cited by 4 publications

(1 citation statement)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Given that spectrometric data often exhibit co-occurrence (dependence) in individual signals due to intertwined absorptions (or emissions) from structural components, the SVD method efficiently accounts for this co-occurrence between similarity patterns. 59 SVD has been successfully applied to derivative spectra of various spectroscopic techniques, such as FTIR derivative spectra, 58 UV−visible spectra, 59,60 far-UV circular dichroism (CD) spectra, 61 powder X-ray diffractograms, [54][55][56]62 electron spin resonance (ESR), 63 fluorescence spectra, 64,65 and curves, 56 to quantify specific contributions of experimental conditions.…”

Section: Dsc-xrpd Experiments For the Api Equimolarmentioning

confidence: 99%

How Does the Powder Mixture of Ibuprofen and Caffeine Attenuate the Solubility of Ibuprofen? Comparative Study for the Xanthine Derivatives to Recognize Their Intermolecular Interactions Using Fourier-Transform Infrared (FTIR) Spectra, Differential Scanning Calorimetry (DSC), and X-ray Powder Diffractometry (XRPD)

Suenaga,

Kataoka,

Hasegawa

et al. 2024

Mol. Pharmaceutics

View full text Add to dashboard Cite

Molecular interactions between active pharmaceutical ingredients (APIs) and xanthine (XAT) derivatives were analyzed using singular value decomposition (SVD). XAT derivatives were mixed with equimolar amounts of ibuprofen (IBP) and diclofenac (DCF), and their dissolution behaviors were measured using high-performance liquid chromatography. The solubility of IBP decreased in mixtures with caffeine (CFN) and theophylline (TPH), whereas that of DCF increased in mixtures with CFN and TPH. No significant differences were observed between the mixtures of theobromine (TBR) or XAT with IBP and DCF. Mixtures with various molar ratios were analyzed using differential scanning calorimetry, X-ray powder diffraction, and Fourier-transform infrared spectroscopy to further explore these interactions. The results were subjected to SVD. This analysis provides valuable insights into the differences in interaction strength and predicted interaction sites between XAT derivatives and APIs based on the combinations that form mixtures. The results also showed the impact of the XAT derivatives on the dissolution behavior of IBP and DCF. Although IBP and DCF were found to form intermolecular interactions with CFN and TPH, these effects resulted in a reduction of the solubility of IBP and an increase in the solubility of DCF. The current approach has the potential to predict various interactions that may occur in different combinations, thereby contributing to a better understanding of the impact of health supplements on pharmaceuticals.

show abstract