Characterization of Volatile Organic Compounds Profile and Prediction of Pharmacokinetic Properties by ADMET in Purple Passion Fruit (Passiflora Edulis Sims) Pulp at different Maturation Stages

Purple passion fruit (Passiflora edulis Sims) is characteristic of tropical and subtropical regions of the world and its pulp is widely used in the production of various food products.Purple passion fruit is also used in therapeutic and medicinal treatments, due to its rich phytochemical matrix, in which volatile organic compounds (VOC) are strongly present.In this study, we performed the VOC identification of purple passion fruit in three development stages using the headspace solid phase microextraction combined with gas chromatography-mass spectrometry technique.In order to evaluate the potential pharmacokinetic properties of these compounds as new drug and nutraceutical candidates, we employed a computational model of molecules that allows the prediction of pharmacokinetics.31 distinct VOC were identified across the three developmental stages.The major compound found was the alcohol heptan-2-ol.15 volatiles were classified as soluble and 16 as very soluble.The permeability of these compounds in the intestinal membranes was considered moderate.No VOC showed similarities to toxins or xenobiotics.Most of the compounds investigated showed values indicating relatively normal distribution in the plasma, rather than high distribution in tissues.Terpenes, the ketone -Ionone, and the compound styrene were more promising.All compounds have the potential to enter the central nervous system, with emphasis on the terpenes -Myrcene, (Z)--ocimene, (E)--ocimene and the compound styrene.Of the compounds evaluated, 13 esters, two alcohols, all terpenes, one ketone and styrene have a lower rate or speed of excretion.All VOC showed no capacity to cause or induce undesirable genetic mutations.