Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, 101 Żwirki i Wigury, 02-089 Warszawa, Poland.
College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences (MISMaP), University of Warsaw, 2C Stefana Banacha, 02-097 Warszawa, Poland.
Molecules. 2020 Apr 14;25(8):1802. doi: 10.3390/molecules25081802.
In this paper, we proved that the solid-state structure of vitamin D analog is well represented by the structures of its structural fragments. This is important in predicting the biological activity of vitamin D analogs that are not available in the solid form. The previously published crystal structure of advanced vitamin D intermediate provided additional insights into vitamin D properties. A similar analysis based on simple vitamin D intermediate analogues showed that precursors crystallized in the space groups typical for vitamins D; geometrical parameters were related to the corresponding parameters in the vitamin D analogues; and crystal structures of the basic intermediates and their final products contained similar intermolecular interactions, essential for the infinite hydrogen bond motif observed in the vitamin D analogues. The energy of these interactions is related as shown by theoretical calculations, that is, energy frameworks analysis. Moreover, analysis of the hydrogen bonds motifs revealed a relation between these motifs and the absolute configuration of basic intermediates as well as the space orientation of the exocyclic methylene group in the final structures.
在本文中，我们证明了维生素 D 类似物的固态结构可以很好地由其结构片段的结构来表示。这对于预测那些无法以固态形式获得的维生素 D 类似物的生物活性非常重要。先前发表的高级维生素 D 中间体的晶体结构提供了对维生素 D 性质的更多见解。基于简单的维生素 D 中间体类似物的类似分析表明，前体在维生素 D 典型的空间群中结晶;几何参数与维生素 D 类似物的相应参数相关;基本中间体及其最终产物的晶体结构包含相似的分子间相互作用，这些相互作用对于在维生素 D 类似物中观察到的无限氢键模式至关重要。如理论计算所示，这些相互作用的能量是相关的，即能量框架分析。此外，对氢键模式的分析揭示了这些模式与基本中间体的绝对构型以及最终结构中环外亚甲基基团的空间取向之间的关系。
