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

Abstract

Bauhinia ungulata is an antioxidant medicinal plant that has been manipuled in Brazil to lower glycemic index as well is for alternative treatment for diabetes. Therefore, the present hearch has aimed to investigates the antioxidant effects of the essential oil of Bauhinia ungulata L. (EOBU) collected in Amazon region better specified in Boa Vista, Roraima, Brazil, located in the Amazon region. Gas chromatography had been used to characterize the components, and antioxidant assays such as DPPH, TAC, reducing power, Fe²⁺ chelation, and total phenols had also been performed. The major constituents had molecularly anchored with the human catalase (CAT) enzyme, and maltol has showed as a positive control. Among the 25 revealed components, the main ones have been α-bisabolol (27.2 %), β-Caryophyllene (12.5 %) and Epi-γ-eudesmol (13.6 %). The EOBU has comproved a TAC value of 618.79 mg of ascorbic acid equivalent, free radical scavenging capacity (DPPH) around 53.7 % and 65.27 %, Fe²⁺ chelation capacity of 161±6 and 126.7±39.6, for 0.1 mg.mL^-1 and 0.5 mg.mL^-1 , respectively. The power around the EOBU has appeared percentages equals to 28.66 %, 44.6 %, and 77.03 % in the concentrations tested. As well as, 96.5 % of total phenols. The compounds α-bisabolol (-5.7±0.4 Kcal.mol^-1 ) and β-caryophyllene (-6.1±0.5 Kcal.mol^-1 ) have showed good interaction with CAT compared to Maltol (-4.4±0.4 Kcal.mol^-1 ). The present work has demonstrated that EOBU functions as a potent antioxidant, capable of scavenging free radicals and reducing oxidative stress damage.

Keywords: Molecular Docking; Oxidative Stress; Plant Product; α-Bisabolol; β-Caryophyllene.