In Vitro and In Silico Antioxidant Activity and Molecular Characterization of Bauhinia ungulata Essential Oil

Bauhinia ungulate is an antioxidant medicinal plant used in Brazil to lower glycemic index and alternative treatment for diabetes. Therefore, this study aimed to investigate the antioxidant effects of the essential oil of Bauhinia ungulata (EOBU) collected in Boa Vista, Roraima, Brazil, located in the Amazon region. Gas chromatography was used to characterize the components, and antioxidant assays such as DPPH, TAC, reducing power, Fe2+ chelation, and total phenols were performed. The major constituents were molecularly anchored with the human catalase (CAT) enzyme, and maltol was used as a positive control. Among the 25 revealed components, the main ones were α‐bisabolol (27.2%), β‐Caryophyllene (12.5%), Epi‐γ‐eudesmol (13.6%), α‐Humulene (4.5%), and Caryophyllene Oxide (4.3%). The EOBU showed a TAC value of 618.79 mg of ascorbic acid equivalent, free radical scavenging capacity (DPPH) around 43% and 65%, Fe2+ chelation capacity of 161 ± 6 and 126.7 ± 39.6, for 0.1 mg.mL‐1 and 0.5 mg.mL‐1, respectively. Also, 96.5% of total phenols. α‐bisabolol (‐5.7 ± 0.4 Kcal.mol‐1) and β‐caryophyllene (‐6.1 ± 0.5 Kcal.mol‐1) showed good interaction with CAT compared to Maltol (‐4.4 ± 0.4 Kcal.mol‐1). This study demonstrated that EOBU functions as a potent antioxidant, capable of scavenging free radicals and reducing oxidative stress damage.