Abstract
Background: Essential oils have been recognized for their pharmaceutical applications as natural antioxidants. A combination of experimental and theoretical analyses was conducted on Bougainvillea formosa (B. formosa) stem and root barks essential oils.
Methods: The essential oils obtained through hydro-distillation were identified and quantified using gas chromatography–mass spectrometry (GC-MS) and were found to exhibit different compositions. The antioxidant capacity of the essential oils was determined through 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging assay at different concentrations (10, 50, 100, and 150 µg/mL). Five (5) major constituents from each essential oil were subjected to molecular docking analysis using the PDB: 1HD2 as a protein target to determine the molecular basis of the antioxidant activity. Drug-likeness and pharmacokinetic predictions indicated that the oils had favorable profiles.
Results: The stem bark oil contained aliphatic alcohols and long-chain hydrocarbons. In contrast, the root oil contained a large proportion of sesquiterpenoids. The calculated IC₅₀ values for the root and stem bark oil were 10.22 µg/mL and 13.46 µg/mL, respectively. The positive control, ascorbic acid (2.05 µg/mL), exhibited higher scavenging activity than oils. The binding affinities of the stem bark oil compounds were determined as −4.2 to −5.6 Kcal/mol, and the root oil compounds had higher binding affinities −4.8 to −5.0 Kcal/mol.
Conclusion: Further safety evaluation is needed to justify the antioxidant potential of the oils.
Keywords: ADMET, Antioxidant Activity, Bougainvillea formosa; Essential Oils; Molecular Docking.
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