Xeronine structure and function: computational comparative mastery of its mystery.

In Silico Pharmacol. 2017 Sep 2;5:8.
Xeronine structure and function: computational comparative mastery of its mystery.
Sanni DM, Fatoki TH, Kolawole AO, Akinmoladun AC.

The predicted chemical structure of xeronine, one of the bioactive compounds reported to be in noni, was modified using standard chemoinformatics tools and servers such as ChemSketch, ChemMine, Swisstargetprediction, SwissADME and Swisssimilarity.  The newly proposed structure of xeronine possess all the biologically active features described in the original patent and has >40% probable affinity for protein targets related to neurodegenerative diseases. (original abstract available at https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5581797/).