Abstract
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.
Highlights
Vitamins D belong to a group of fat-soluble secosteroids called calciferols
Most of the vitamin D biological functions of vitamin D are mediated through the vitamin D receptor (VDR), which is a part of the nuclear receptor family [1,2,3,4,5,6,7]
Our results clearly showed that the position of 19-methylene group determines the geometry of the hydrogen bonds in the vitamin D analogues
Summary
The two major forms of vitamin D are ergocalciferol (vitamin D2 ) and cholecalciferol (vitamin D3 ). Both forms are activated by the hydroxylations at C-1 and C-25 carbons (Figure 1). Most of the vitamin D biological functions of vitamin D are mediated through the vitamin D receptor (VDR), which is a part of the nuclear receptor family [1,2,3,4,5,6,7]. Vitamin D inhibits the proliferation of cancer cell as well as increases the expression of DNA repairing factors [11]
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