A Chemometric Analysis of Compounds from Native New Zealand Medicinal Flora

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.

ADME profiling, molecular docking, DFT, and MEP analysis reveal cissamaline, cissamanine, and cissamdine from Cissampelos capensis L.f. as potential anti-Alzheimer's agents

“…Notably, the compounds fall within the acceptable range for molecular weight (<500 g mol −1 ) and rotatable bonds (<9), which are indicative of favorable drug-like properties. 45,46…”

“…Notably, the compounds fall within the acceptable range for molecular weight (<500 g mol −1 ) and rotatable bonds (<9), which are indicative of favorable drug-like properties. 45,46 The penetration of the BBB is a formidable challenge in drug design, yet it is essential for therapeutic agents targeting CNS disorders. The balance between solubility and lipophilicity is a delicate one, as excessive lipophilicity can lead to poor solubility and vice versa.…”

A Chemometric Analysis of Deep-Sea Natural Products

“…Molecular weight, lipophilicty (LogP), the number of hydrogen bond donors, hydrogen bond acceptors and rotatable bonds and polar surface area (PSA) have been extensively used in the assessment of a molecules’ suitability to be considered as a drug [36]. Polarisability and water solubility (LogS) have been used less extensively in the assessment of drug-like properties, however their association with desirable characteristics for therapeutics has recently led them to being increasingly studied [26,27,37,38,39].…”

“…Although the most imperative property of a potential drug or lead compounds is its biological activity, it is extremely important for a compound to have acceptable ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) profiles as these characteristics are critical to evaluate the likelihood of a given compound of being an effective drug lead [25]. The calculation and assessment of the physicochemical properties of a compound enables the assessment of the ADMET profile of a compound, whereby these molecular descriptors can be compared to existing and verified benchmarks that define lead-like , drug-like and known drug chemical spaces [26,27].…”

Polysaccharides from New Zealand Native Plants: A Review of Their Structure, Properties, and Potential Applications

“…Historically, relatively few native plants were used as food sources by the Māori, but a wide range of plants were used for medicinal purposes [1]. Recently, of almost 400 compounds with medicinal properties isolated from New Zealand plants, about 10% were considered as having potential as lead drug candidates or therapeutics [2]. Earlier, a survey of extracts from 344 native New Zealand plants found widespread cytotoxic and anti-bacterial activity [3].…”