Dynamics of an amorphous pharmacologically active compound - diazepam: a QENS study combined with molecular dynamics simulations

被引：5
作者：
Pajzderska, Aleksandra [1 ]
Gonzalez, Miguel A. [2 ]
Embs, Jan P. [3 ]
Mielcarek, Jadwiga [4 ]
Wasicki, Jan W. [1 ,5 ]
机构：
[1] Adam Mickiewicz Univ, Fac Phys, Umultowska 85, Poznan, Poland
[2] Inst Laue Langevin, 71 Ave Martyrs, Grenoble, France
[3] Paul Scherrer Inst, Lab Neutron Scattering & Imaging, CH-5232 Villigen, Switzerland
[4] Poznan Univ Med Sci, Poznan, Poland
[5] NanoBioMed Ctr, Umultowska 85, Poznan, Poland
来源：
RSC ADVANCES | 2017年 / 7卷 / 56期
关键词：
METHYL-GROUP DYNAMICS; NEUTRON-SCATTERING; SOLID DISPERSIONS; STATE; CRYSTALLIZATION; STABILIZATION; AMORPHIZATION; SPECTROSCOPY; BARRIERS; LIQUID;
D O I：
10.1039/c7ra06133a
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The dynamics of methyl groups in crystalline and amorphous diazepam were investigated by a combination of molecular dynamics simulations and quasielastic neutron spectroscopy methods. The reorientation of the methyl group with a single correlation time was detected in crystalline diazepam. On the other hand, methyl group rotations in the amorphous sample cannot be represented by a single relaxation time and a distribution of correlation times approximated by a log-normal function is needed to explain both the simulation and neutron results. Additionally, MD simulations showed that the intermolecular part of the interactions due to the different environment around each methyl group is responsible for the distribution of correlation times observed experimentally.
引用
收藏
页码：35504 / 35515
页数：12
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