In Silico Analysis of the Pharmacokinetic Profile of Bioactive Compounds from Stenocereus thurberi

Resumen

Stenocereus thurberi is a cactus native to northwestern Mexico, whose fruit, the pitaya, contains bioactive compounds, especially phenolics, with therapeutic potential. In this study, the pharmacokinetic profile (ADME) and potential molecular targets of eleven phenolic compounds reported in S. thurberi were evaluated in silico. The SwissADME tool was used to analyze physicochemical properties, oral bioavailability, and affinity with therapeutic targets. The results indicated that ferulic acid, gallic acid, resorcinol, catechin, caffeic acid, p-coumaric acid, isorhamnetin, and quercetin complied with Lipinski's rules, suggesting good oral bioavailability. However, glycosylated compounds such as rutin, glycosylated quercetin, and caffeoylquinic acid showed low gastrointestinal absorption. Target prediction revealed relevant interactions of ferulic acid, gallic acid, resorcinol, p-coumaric acid, rutin, isorhamnetin, and caffeoylquinic acid with carbonic anhydrase; quercetin with NADPH oxidase; p-coumaric acid, rutin, quercetin, and caffeoylquinic acid with aldose reductase; and isorhamnetin and quercetin with xanthine dehydrogenase. In conclusion, S. thurberi metabolites exhibit favorable pharmacokinetic profiles and affinity for enzymes involved in inflammatory, oxidative, and metabolic processes, reinforcing their potential as a source of compounds with nutraceutical or pharmacological applications. These findings support future experimental validation in preclinical models.