Research Information System
Revista Brasileira de Farmacognosia, vol.36, no.1, 2026 (SCI-Expanded, Scopus)
Pharmacokinetic behavior and toxicity potential of six molecules found in Portulaca oleracea L., Portulacaceae, extracts, such as, kaempferol, quercetin, caffeic acid, rosmarinic acid, dopamine, and galacturonic acid, were investigated through an integrative approach (pkCSM platform/SwissADME) that provided a broader understanding of safety, bioavailability, and potential for therapeutic application. For the molecular docking study, ligands were obtained through the structure data file conversion to the PDB format. The final ligand structures were prepared in PDBQT format using PyRx software, incorporating AutoDock Vina backend for virtual screening. For the receptor proteins, high-resolution crystallographic structures were retrieved from the RCSB PDB. Structural ligand-receptor interactions were examined using Discovery Studio Visualizer to validate docking results and interpret key intermolecular interactions. Most of the tested compounds possess promising safety characteristics, with galacturonic acid and caffeic acid exhibiting particularly favourable profiles, supporting their potential use in drug development and therapeutic applications. Overall, ligand-receptor interactions show high binding potential of kaempferol, quercetin, and rosmarinic acid due to their diverse stabilizing interactions. These compounds demonstrate significant affinity for their respective protein targets, supporting their potential as strong binding ligands in biochemical and pharmacological applications. The findings suggest that the phytochemicals evaluated, particularly quercetin, kaempferol, and rosmarinic acid, exhibit promising inhibitory characteristics against key enzymatic targets. These results provide a foundation for future in vitro and in vivo validation studies aimed at exploring their therapeutic potential.