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.