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化学工业与工程 2018, Vol. 35 Issue (3) :62-67    DOI: 10.13353/j.issn.1004.9533.20161045
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利托那韦2种构象异构晶型的晶体结构分析
李龙1, 滕汝刚1, 鲍颖1, 吴巍2
1. 天津大学化工学院, 天津 300072;
2. 中海油天津化工研究设计院, 天津 300131
Crystal Structural Analysis of Two Ritonavir Conformational Polymorphs
Li Long1, Teng Rugang1, Bao Ying1, Wu Wei2
1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China;
2. CNOOC Tianjin Chemical Research & Design Institute, Tianjin 300131, China

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摘要 

以构象多晶型药物利托那韦为模型药物,探讨晶型稳定性的结构基础。对晶型I和晶型Ⅱ进行了分子构象分析,用PLATON软件分析了分子间氢键,用UNI方法计算了分子间势和堆积能,用Hirshfeld Surface方法计算了分子间相互作用的贡献。结果表明,与晶型I相比,晶型Ⅱ中利托那韦分子具有更低的分子间作用势、更低的堆积能和更高的堆积指数,能形成更稳定的堆积结构。

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李龙
滕汝刚
鲍颖
吴巍
关键词利托那韦;   构象多晶型;   热力学稳定性     
Abstract

In this paper, the structural basis of polymorph stability was investigated using the conformational polymorphic drug ritonavir as a model drug. For Form I and Form Ⅱ, the molecular conformations were analyzed, the intermolecular hydrogen bonds were analyzed by PLATON software and the intermolecular interaction potential and packing energy were calculated by UNI method. In addition, the relative contributions of various intermolecular contacts were calculated by Hirshfeld surface method. The results showed that compared with Form I, the ritonavir molecules of Form Ⅱ have lower intermolecular interaction potential, lower packing energy and higher packing index, so they can arrange in a more stable packing structure.

Keywordsritonavir;   conformational polymorph;   thermodynamic stability     
Received 2016-03-30;
Fund:

国家自然科学基金资助项目(21576187);国家重大科学仪器设备开发专项(21527812)。

Corresponding Authors: 鲍颖,E-mail:yingbao@tju.edu.cn。     Email: yingbao@tju.edu.cn
About author: 李龙(1989-),男,硕士,从事晶体工程方面的研究。
引用本文:   
李龙, 滕汝刚, 鲍颖, 吴巍.利托那韦2种构象异构晶型的晶体结构分析[J].  化学工业与工程, 2018,35(3): 62-67
Li Long, Teng Rugang, Bao Ying, Wu Wei.Crystal Structural Analysis of Two Ritonavir Conformational Polymorphs[J].  Chemcial Industry and Engineering, 2018,35(3): 62-67
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