Too sweet: cheminformatics for deglycosylation in natural products

Journal of Cheminformatics

Achim Zielesny¹  Christoph Steinbeck²  Maria Sorokina²  Jonas Schaub² 

[1] Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665, Recklinghausen, Germany;Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller University, Lessing Strasse 8, 07743, Jena, Germany;

关键词: Natural products;    Sugars;    Carbohydrates;    Deglycosylation;    Cheminformatics;    Chemistry Development Kit;    CDK;   

DOI  :  10.1186/s13321-020-00467-y

来源: Springer

【 摘 要 】

Sugar units in natural products are pharmacokinetically important but often redundant and therefore obstructing the study of the structure and function of the aglycon. Therefore, it is recommended to remove the sugars before a theoretical or experimental study of a molecule. Deglycogenases, enzymes that specialized in sugar removal from small molecules, are often used in laboratories to perform this task. However, there is no standardized computational procedure to perform this task in silico. In this work, we present a systematic approach for in silico removal of ring and linear sugars from molecular structures. Particular attention is given to molecules of biological origin and to their structural specificities. This approach is made available in two forms, through a free and open web application and as standalone open-source software.

【 授权许可】

CC BY