[Published online Journal of Computer Chemistry, Japan Vol.23, 115-125, by J-STAGE]
<Title:> 分子動力学法とFMO法を用いた非晶質固体分散体の吸湿安定性解析
<Author(s):> 松本 穂香, 奥脇 弘次, 東 顕二郎, 古石 誉之, 福澤 薫, 米持 悦生
<Corresponding author E-Mill:> okuwaki.koji(at)jsol.co.jp
<Abstract:> While Amorphous solid dispersion is an effective method for improving the solubility of pharmaceutical formulations, it presents stability challenges, as moisture absorption can accelerate crystallization. In this study, we employed a model system using four drug molecules (Droperidol, Nifedipine, Indomethacin, Ketoprofen) and the carrier polymer Polyvinylpyrrolidone, where molecular distribution was simulated using MD methods, and interaction energies were calculated using the FMO method. We analyzed the changes in interaction energies due to moisture absorption, clarifying the differences in crystallization tendencies and stability of the drugs.
<Keywords:>
<URL:> https://www.jstage.jst.go.jp/article/jccj/23/4/23_2024-0031/_article/-char/ja/
<Title:> 分子動力学法とFMO法を用いた非晶質固体分散体の吸湿安定性解析
<Author(s):> 松本 穂香, 奥脇 弘次, 東 顕二郎, 古石 誉之, 福澤 薫, 米持 悦生
<Corresponding author E-Mill:> okuwaki.koji(at)jsol.co.jp
<Abstract:> While Amorphous solid dispersion is an effective method for improving the solubility of pharmaceutical formulations, it presents stability challenges, as moisture absorption can accelerate crystallization. In this study, we employed a model system using four drug molecules (Droperidol, Nifedipine, Indomethacin, Ketoprofen) and the carrier polymer Polyvinylpyrrolidone, where molecular distribution was simulated using MD methods, and interaction energies were calculated using the FMO method. We analyzed the changes in interaction energies due to moisture absorption, clarifying the differences in crystallization tendencies and stability of the drugs.
<Keywords:>
<URL:> https://www.jstage.jst.go.jp/article/jccj/23/4/23_2024-0031/_article/-char/ja/
