A Chemometric Analysis of Compounds from Native New Zealand Medicinal Flora. Issue 8 (14th September 2018)

• Record Type: Journal Article
• Authors: Pilkington, Lisa I.; Yang, Xue; Liu, Meng‐Wen; Hemar, Yacine; Brimble, Margaret A.; Reynisson, Jóhannes
• Is Part Of: Chemistry, an Asian journal. Volume 14:Issue 8(2019)
• Page Start: 1117
• Page End: 1127
• Publication Date: 2018-09-14
• Subjects: cheminformatics -- drug-like -- known drug space -- lead-like -- natural products; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/asia.201800803
• Languages: English
• ISSNs: 1861-4728

Abstract

Abstract: 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. Abstract : Lead like you want to be led : 396 bioactive compounds from New Zealand flora were identified and analyzed for the physicochemical properties. It was found that 8.7 % of the compounds were lead‐like, 48.1 % drug‐like and 80.7 % were in known drug space. Thus, a significant part of the bioactive compounds can be used for screening against various targets and further development in drug discovery projects.