Análise química do extrato dos frutos da ora-pro-nobis e avaliação in silico das propriedades ADMET dos principais metabólitos identificados

Abstract

The species Pereskia aculeata Mill. (Cactaceae), commonly known as ora-pro-nobis, is an unconventional food plant (PANC) with high nutritional value and potential therapeutic effects. Despite the widespread use of its leaves, the fruits remain understudied, which motivated this investigation focused on characterizing their chemical composition and evaluating the pharmacological profile of the identified metabolites. Additionally, a scientometric analysis of the scientific literature involving this species was conducted. The hydroethanolic extract of the fruits was analyzed by high-performance liquid chromatography coupled to high-resolution mass spectrometry in both positive and negative ionization modes, enabling the identification of the main secondary metabolites. Thirteen compounds were identified: five alkaloids (salsolinol, dehydro-salsolinol, trigonelline, pyroglutamic acid, and pipecolic acid), five organic acids (2-hydroxyglutaric, citric, trans-aconitic, azelaic, and malic acids), one phenolic compound (pyrogallol), one coumarin (esculetin), and ethyl caffeate. Regarding the in silico analyses, the biological potential of the compounds was first predicted using the PASSonline program, focusing on the activities reported for this species in the literature: antioxidant, anti-inflammatory, antiproliferative, and anticholinesterase. Ethyl caffeate, esculetin, and pyrogallol were the compounds with the highest predicted activities. Based on the ADME property predictions, the compounds salsolinol, 1,2-dehydrosalsolinol, ethyl caffeate, pyrogallol, and azelaic acid demonstrated permeability across the blood–brain barrier (BBB), indicating access to the central nervous system. Furthermore, except for citric acid, all other compounds presented gastrointestinal absorption. Concerning toxicity, the alkaloids trigonelline, salsolinol, and 1,2-dehydrosalsolinol, as well as azelaic, citric, and 2- hydroxyglutaric acids and esculetin, require further attention due to their potential respiratory toxicity. The results obtained expand the scientific knowledge on the composition of P. aculeata fruits and reinforce their nutraceutical and pharmacological potential, highlighting the relevance of the species as a source of bioactive metabolites for computational predicted.