Utilisation of QSPR ODT modelling and odour vector modelling to predict Cannabis sativa odour.

Cannabis flower odour is an important aspect of product quality as it impacts the sensory experience when administered, which can affect therapeutic outcomes in paediatric patient populations who may reject unpalatable products. However, the cannabis industry has a reputation for having products with inconsistent odour descriptions and misattributed strain names due to the costly and laborious nature of sensory testing. Herein, we evaluate the potential of using odour vector modelling for predicting the odour intensity of cannabis products. Odour vector modelling is proposed as a process for transforming routinely produced volatile profiles into odour intensity (OI) profiles which are hypothesised to be more informative to the overall product odour (sensory descriptor; SD). However, the calculation of OI requires compound odour detection thresholds (ODT), which are not available for many of the compounds present in natural volatile profiles. Accordingly, to apply the odour vector modelling process to cannabis, a QSPR statistical model was first produced to predict ODT from physicochemical properties. The model presented herein was produced by polynomial regression with 10-fold cross-validation from 1,274 median ODT values to produce a model with R2 = 0.6892 and a 10-fold R2 = 0.6484. This model was then applied to terpenes which lacked experimentally determined ODT values to facilitate vector modelling of cannabis OI profiles. Logistic regression and k-means unsupervised cluster analysis was applied to both the raw terpene data and the transformed OI profiles to predict the SD of 265 cannabis samples and the accuracy of the predictions across the two datasets was compared. Out of the 13 SD categories modelled, OI profiles performed equally well or better than the volatile profiles for 11 of the SD, and across all SD the OI data was on average 21.9% more accurate (p = 0.031). The work herein is the first example of the application of odour vector modelling to complex volatile profiles of natural products and demonstrates the utility of OI profiles for the prediction of cannabis odour. These findings advance both the understanding of the odour modelling process which has previously only been applied to simple mixtures, and the cannabis industry which can utilise this process for more accurate prediction of cannabis odour and thereby reduce unpleasant patient experiences.

Pharmacokinetic properties of phytochemicals in Hypericum perforatum influence efficacy of regulating oxidative stress.

BACKGROUND: Hypericum perforatum is used in ethnopharmacology and has recently become popular in conventional medicine for treatment of mild to moderate depression. The abundance of potentially functional phytochemicals and their broader utilizations in traditional medicine suggests that ingestion of H. perforatum may impart additional secondary health benefits. HYPOTHESIS/PURPOSE: Considering that many phytochemicals are known to display antioxidant activity, it was hypothesized that H. perforatum ingestion may inhibit oxidative stress and inflammation (OSI) which occurs in transient cycles following exercise and consumption of meals. The aim of this study was to explore the pharmacokinetics of H. perforatum phytochemicals after ingestion to predict the absorption timing of putative medicinal phytochemicals. STUDY DESIGN/METHODS: In silico analyses of previously published plant extract phytochemical profiles were performed, wherein the Phytochemical Absorption Prediction (PCAP) model was used to predict the pharmacokinetics of phytochemicals. The predicted times for phytochemicals to reach maximum plasma concentration (Tmax), and associated antioxidant activities, were compared to prior clinical in vivo studies to assess the accuracy and applicability of predictions. RESULTS: The PCAP model identified that phytochemicals with antioxidant activity concurrently accumulate in plasma with Tmax in the range of 1.6-2.3 h after ingestion. Comparison with previously published results identified that attenuation of OSI following H. perforatum ingestion aligns with the predicted Tmax of antioxidant phytochemicals. CONCLUSION: Based on these results it is therefore recommended that H. perforatum administration occurs 2 h before meals to provide optimal secondary health benefits associated with inhibition of postprandial stress. Additionally, these results highlight the use of in silico analyses to inform ingestion time and optimize the health benefits from ingestion of plant-based foods and medicines.