Relation Between Crystal Structures of Precursors and Final Products: Example of Vitamin D Intermediates

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2020 Apr 17

PMID 32295313

Citations 1

Authors

Monika Wanat

Maura Malinska

Andrzej Kutner

Krzysztof Wozniak

Affiliations

Soon will be listed here.

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.

Citing Articles

First Experimental Quantitative Charge Density Studies of Advanced Intermediate of Vitamin D Analogues.

Wanat M, Malinska M, Kutner A, Wozniak K Molecules. 2022; 27(6).

PMID: 35335121 PMC: 8951618. DOI: 10.3390/molecules27061757.

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