速報
実験と計算によるイルソグラジン—マレイン酸の結晶構造の予測
キーワード:
Crystal structure prediction,
Salt crystal,
Irsogladine maleate,
Physical property improvement,
CONFLEX
2019 年 18 巻 3 号 p. 156-158
詳細
2019 年 18 巻 3 号 p. 156-158
To improve the solubility of poorly water-soluble drugs, molecular complexes such as co-crystals and salts have been used. However, the huge number of combinations of drug substances and co-crystal former (coformer) makes experimental screening too expensive. In this study, with the subject of irsogladine maleate [1] whose crystal structure has already been reported, we investigated the predictability of the crystal structure using the computational method. In the experiment on irsogladine-maleic acid complex, single crystal X-ray structural analysis, powder X-ray diffraction (PXRD) method, and Fourier transform infrared spectroscopy (FT-IR) measurement have already been performed; lattice constant and interaction site were known and it is known to be a salt crystal. We used CONFLEX software and MMFF94S force field parameters for crystal structure prediction. As a result, it was possible to obtain a crystal structure consistent with the experimental structure.
