In silico study of potential anti-inflammatory and gastroprotective markers of Jacaranda decurrens species

Brazil boasts the most extraordinary biodiversity in the world, with six distinct biomes spanning its vast territory, including the Cerrado. The species Jacaranda decurrens, commonly known as “carobinha” or “caroba”, is used for the treatment of certain illnesses, including gastrointestinal problems and inflammatory conditions. This study is an in silico prediction of the bioactivity of plant-derived compounds. Initially, twenty-five molecules from this species were analyzed, and sixteen were selected based on the highest scores in the computational analyses. The pharmacodynamic characteristics of the structures were elucidated using the PASS prediction servers from the Way 2 Drug platform and Swiss Target Prediction, while the pharmacokinetic characteristics were assessed using SwissADME. Toxicity analysis was performed using the Pred-hERG tool for cardiotoxicity evaluation and ProTox-II, allowing the exclusion of molecules with some degree of toxicity. After these analyses, two structures were highlighted: the compounds quinic acid and kaempferol, which proved to be highly compatible molecular targets for our study, as well as being very safe in their toxicological prediction, presenting the highest LD50 values among the studied components and no toxicity found in the other analyses. Additionally, they were shown to be drug-like, characterized by possessing physicochemical properties that make them suitable for therapeutic use. Thus, the bioactive compounds found in the plant, especially Kaempferol and Quinic Acid, proved to be promising in preliminary studies regarding their therapeutic potential, standing out for their significant biological activities and low toxicity. Therefore, the findings of this study provide a solid basis for future investigations, both in vitro and in vivo , using isolated molecules from the studied phytotherapeutic to test and prove the anti-inflammatory and gastroprotective actions.