Phytochemical composition, radical scavenging activities and molecular docking of essential oils from Bougainvillea formosa

InformationBougainvillea formosa N. Parks is traditionally an ornamental plant with numerous folklore applications, including antihyperlipidemic, antidiabetic, analgesic, cytotoxic, antioxidant anti-inflammatory, and antimicrobial properties, as well as the treatment of respiratory and gastrointestinal ailments.This study investigated the essential oils (EOs) composition of Bougainvillea formosa leaves and flowers, along with their antioxidant activity and molecular docking studies of the identified phytochemicals.Antioxidant activity was evaluated using the 2,2-diphenyl-1-picrylhydrazyl radical (DPPH*) radical scavenging assay, while molecular docking was performed against two oxidative stressrelated proteins: heme oxygenase (1N3U) and NADPH oxidase (2CDU).Drug-likeness and toxicity predictions were assessed using SwissADME and ProTox-III.GC-MS analysis identified seven compounds in the leaves (72.81%) and fourteen compounds in the flowers (84.45%), which α-phellandrene and 1-octen-3-ol as the most predominant compounds, respectively.The flower EO exhibited stronger antioxidant activity (IC₅₀ = 11.07 µg/mL) compared to the leaf EO (IC₅₀ = 19.54µg/mL), although both were less potent than ascorbic acid (IC₅₀ = 2.05 µg/mL).Docking studies revealed strong binding affinities for 2(Z),6(Z)-farnesol (1N3U: -6.3 Kcal/mol; 2CDU: -5.9 Kcal/mol), αphellandrene (1N3U: -6.0 Kcal/mol; 2CDU: -5.9 Kcal/mol) and aromadendrene (1N3U: -6.5 Kcal/mol; 2CDU: -6.8 Kcal/mol) compared to ascorbic acid (1N3U: -5.2 Kcal/mol; 2CDU: -6.1), with low inhibitory constants.These findings highlight the potential of B. formosa EOs as natural antioxidants and therapeutic agents, warranting further exploration for pharmaceutical and nutraceutical applications.