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Exploring the molecular reorientations in amorphous rosuvastatin calcium

机译：无定形罗萨斯汀钙中的分子重构

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摘要

Molecular reorientations in rosuvastatin calcium, a drug that is widely used to prevent cardiovascular disease, were explored thoroughly by means of solid state nuclear magnetic resonance (H-1 and(13)C NMR) combined with calculations of steric hindrances. The experimental results reveal rich internal reorientational dynamics. All relaxation processes were tested in a broad range of temperatures and described in terms of their type and the associated energy barriers. The internal molecular mobility of rosuvastatin calcium can be associated with the reorientational dynamics of four methyl groups, accompanied by reorientation of the isopropyl group. The energy barriers of methyl and isopropyl group reorientation depended on the type ofE/Zisomers, while the water content also had a strong influence on the dynamics of the isopropyl group. In the paper, a consistent picture of the molecular dynamics is provided, facilitating our understanding of molecular mobility in this important pharmaceutical solid.
机译：瑞舒伐他汀钙的分子重新定向，被广泛用于预防心血管疾病的药物，通过用空间位阻的计算合并的固态核磁共振装置（H-1和（13）C NMR）彻底探讨。实验结果显示丰富的内部重取向动态。所有弛豫过程在宽的温度范围内进行了测试，并在其类型方面和相关联的能量壁垒说明。瑞舒伐他汀钙的内部分子运动性可有四个甲基基团的重取向动力学，伴随异丙基的重新取向相关联。甲基和异丙基重新定向的能量壁垒依赖于类型OFE / Zisomers，而水含量也对异丙基的动力学有很强的影响。在论文中，分子动力学的一致的画面提供，促进这一重要的药用固体我们的分子流动性的理解。

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  • 来源
    《RSC Advances》 |2020年第55期|共10页
  • 作者

    Belozerova N. M.; Bilski P.; Jarek M.; Jenczyk J.; Kichanov S. E.; Kozlenko D. P.; Mielcarek J.; Pajzderska A.; Wasicki J.;

  • 作者单位

    Joint Inst Nucl Res Frank Lab Neutron Phys Dubna 141980 Moscow Region Russia;

    Joint Inst Nucl Res Frank Lab Neutron Phys Dubna 141980 Moscow Region Russia;

    Adam Mickiewicz Univ NanoBioMed Ctr Wszechnicy Piastowskiej 3 PL-61614 Poznan Poland;

    Adam Mickiewicz Univ NanoBioMed Ctr Wszechnicy Piastowskiej 3 PL-61614 Poznan Poland;

    Joint Inst Nucl Res Frank Lab Neutron Phys Dubna 141980 Moscow Region Russia;

    Joint Inst Nucl Res Frank Lab Neutron Phys Dubna 141980 Moscow Region Russia;

    Poznan Univ Med Sci Dept Inorgan &

    Analyt Chem Grunwaldzka 6 PL-60780 Poznan Poland;

    Adam Mickiewicz Univ Fac Phys Uniwersytetu Poznanskiego 2 PL-61614 Poznan Poland;

    Adam Mickiewicz Univ Fac Phys Uniwersytetu Poznanskiego 2 PL-61614 Poznan Poland;

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