Chemical composition, antioxidant properties and cytotoxic potential of Leea macrophylla extracts: insights from molecular docking and pharmacokinetic analysis

This study investigates the chemical composition, antioxidant properties, and antiproliferative activities of Leea macrophylla extracts, with a focus on their potential therapeutic applications. The total phenolic and flavonoid contents were quantified, and antioxidant activity was evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and hydroxyl radical scavenging assays. Molecular docking studies were performed using PyRx, and pharmacokinetic properties were assessed through SwissADME. Among the tested extracts, the ethyl acetate fraction (EAF) exhibited significantly higher antioxidant activity, with IC₅₀ values of 9.07 µg/mL (DPPH) and 13.78 µg/mL (hydroxyl radical), alongside higher phenolic and flavonoid content compared to other fractions. The antiproliferative potential of the extracts and the isolated compound, 3,4-dihydroxybenzoic acid, was evaluated against the MCF-7 breast cancer cell line and the normal HEK-293T cell line using the MTT assay. The EAF showed 47.79% inhibition of MCF-7 cells at 512 µg/mL and 24.82% inhibition of HEK-293T cells at 256 µg/mL after 48 h. The isolated compound, 3,4-dihydroxybenzoic acid, inhibited MCF-7 cells by 21.47% at 512 µg/mL (3.35 mM). Docking analysis identified MAPK as the protein with the highest binding affinity to 3,4-dihydroxybenzoic acid. Molecular docking analysis revealed that among the four target proteins studied, MAPK exhibited the highest binding affinity with 3,4-dihydroxybenzoic acid.