A Chemometric Analysis of Compounds from Native New Zealand Medicinal Flora

Chem Asian J. 2019 Apr 15;14(8):1117-1127. doi: 10.1002/asia.201800803. Epub 2018 Sep 14.


Several hundred (396) compounds from New Zealand flora with medicinal properties were analyzed for their physicochemical properties. It was found that approximately 10 % fulfilled all the requirements to be considered to be lead-like, over half of the compounds were deemed to be in the drug-like space and ≈75 % were in the known drug space. These results indicate the presence of a significant proportion of compounds that are of particular interest to pursue as potential lead compounds or therapeutics. Additionally, compound classes were analyzed separately-most carbonyl-containing compounds (aldehydes, ketones, esters and lactones), along with phenols were the most lead-like compounds, which also displayed very good proportions in the drug-like and known drug space. The information presented herein can be harnessed and utilized in future work, through focussing on the compounds and compound classes that exhibit high-levels of lead-likeness for further development.

Keywords: cheminformatics; drug-like; known drug space; lead-like; natural products.