Phytochemical profiling and bioactivity evaluation of Anthocephalus cadamba flower extracts through in vitro, and in silico studies

Anthocephalus cadamba (Kadamba) is a medicinally important tropical plant with well‐documented antioxidant, anti‐inflammatory, and antimicrobial properties. However, comparative evaluation of solvent extraction efficiency combined with computational validation of bioactive compounds remains limited. This study investigated the biological potential of A . cadamba flower extracts using integrated in vitro and in silico approaches. Extracts were prepared using methanol, butanol, ethyl acetate, hexane, and dichloromethane (DCM) to assess the influence of solvent polarity. Antioxidant activity was evaluated by the DPPH assay, and anti‐inflammatory activity was determined using the heat‐induced bovine serum albumin denaturation assay. Among the extracts, the DCM fraction showed the highest antioxidant activity (94.86 ± 0.55% inhibition), followed by butanol (86.47 ± 0.50%), whereas the hexane extract exhibited the strongest anti‐inflammatory activity (95.50 ± 0.30%), followed by ethyl acetate (94.04 ± 0.20%) and methanol (93.66 ± 0.25%). Molecular docking identified anthraquinone as the most promising compound, showing the highest binding affinity toward Staphylococcus aureus (−6.9 kcal/mol). RMSF and normal mode analyses confirmed stable ligand–protein interactions, supporting the therapeutic potential of A . cadamba flower phytochemicals as natural bioactive agents.