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Exploring molecular reorientations in amorphous and recrystallized felodipine at the microscopic level

机译：在微观水平下探讨无定形和重结晶的替代素中的分子重结位

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Molecular reorientations were studied in amorphous, partially and fully recrystallized felodipine (calcium channel blocker, a drug from the family of 1′,4-dihydropyridine) using a set of experimental methods: high-resolution solid-state nuclear magnetic resonance (NMR), relaxometry NMR and quasielastic neutron scattering (QENS). The results were compared with molecular dynamics in crystalline felodipine previously investigated [A. Pajzderska, K. Dru?bicki, M. A. Gonzalez, J. Jenczyk, J. Mielcarek, J. W?sicki, Diversity of Methyl Group Dynamics in Felodipine: a DFT Supported NMR and Neutron Scattering Study, CrystEngComm , 2018, 20 , 7371–7385]. The kinetics of the recrystallization was also studied. The most stable sample was the sample stored in a closed ampoule (at room temperature, in 0% RH) and its complete recrystallization lasted 105 days. In the fully recrystallized sample, the same molecular reorientation identified in the crystalline form was detected, so reorientations of all methyl groups and the ethyl ester fragment. In the partially recrystallized sample, static disorder caused by the two positions of both side chains was revealed. In the amorphous sample the reorientation of all methyl groups was analyzed and the distribution of correlation times and energy barriers connected with the loss of long-range ordering and disorder of side chains were analyzed. Additionally, inhibition of reorientation in the ethyl ester fragment was observed.
机译：使用一组实验方法在无定形，部分和全重结晶的Felodipine（钙通道阻断剂，来自1'，4-二氢吡啶的药物的钙通道阻断剂）中进行分子重结位：高分辨率固态核磁共振（NMR）， Leatsometry NMR和Quasielasty中子散射（QENS）。将结果与先前研究的结晶Felodipine中的分子动力学进行了比较[A. Pajzderska，K. Dru？Bicki，Ma Gonzalez，J.Jenczyk，J.Mielcarek，J.W？Sicki，Felodipine中的甲基团体动力学多样性：DFT支持的NMR和中子散射研究，结晶Comm，2018,20,7371- 7385]。还研究了重结晶的动力学。最稳定的样品是储存在闭合安瓿中的样品（室温，0％RH），其完全重结晶持续105天。在完全重结晶的样品中，检测在结晶形式中鉴定的相同分子重新定位，因此所有甲基和乙酯片段的重新定位。在部分重结晶的样品中，揭示了由两个侧链的两个位置引起的静态紊乱。在无定形样品中，分析了所有甲基的重新定位，分析了与侧链的远程顺序失调和侧链失调相关的相关时间和能量屏障的分布。另外，观察到乙酯片段中的重新定位的抑制。

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