Avaliação in silico da toxicidade e bioatividade de alcaloides imidazólicos presentes nas folhas de jaborandi (pilocarpus microphyllus stapf ex holm.)

Abstract

Jaborandi (Pilocarpus microphyllus) is a plant native to South America, known for its medicinal use and the presence of imidazole alkaloids in its leaves, particularly pilocarpine. Despite the therapeutic relevance of pilocarpine, the biological activities of other alkaloids present in the plant remain unexplored. Therefore, this study aimed to evaluate, through in silico methods, the toxicological profile and bioactivity of epiisopiloturine, epiisopilosine, pilocarpine, pilosine, isopilosine, and macaubine found in the leaves of P. microphyllus. Adverse effects, toxicity profile, antibacterial, antifungal, and antiviral activities were analyzed using the tools ADVER-Pred, pkCSM, AntiBac-Pred, AntiFun-Pred, and AntiVir-Pred, respectively. The results showed that the evaluated compounds did not present significant adverse effects regarding cardiotoxic, hepatic, and renal parameters, with pilocarpine and macaubine exhibiting the most favorable safety profiles. Additionally, pilocarpine demonstrated potential antifungal activity against Rhizopus oryzae and antibacterial activity against Prevotella oralis. These findings highlight the therapeutic potential of natural compounds and the importance of computational approaches in the initial screening of molecules with possible biotechnological applications aimed at drug development.