In-vitro and In-silico Evaluation of Antioxidant and Anti-inflammatory Potential of Beta vulgaris Ethanol Extract in H\(_2\)O\(_2\) Induced Oxidative Stress in HepG2 Cells

Abstract

This study evaluated the phytochemical composition, antioxidant, and anti-inflammatory activities of ethanol extracts of Beta vulgaris, complemented by in silico molecular docking studies. Phytochemical screening revealed significant levels of tannins (67.02 ppm), flavonoids (67.97 ppm), saponins (46.99 ppm), steroids (14.98 ppm), terpenoids (17.77 ppm), and alkaloids (61.13 ppm), with Dauricine, Daidzein, Tangeretin, Dinosterol, Alpha-Tomatine, and Citronellol identified as the predominant compounds. The extract demonstrated dose-dependent antioxidant activity, restoring peroxiredoxin levels in H₂O₂-induced HepG2 oxidative stress, and modulated pro-inflammatory markers TNF-α and IL-1β, particularly at higher concentrations. ADMET and physicochemical analyses indicated that Daidzein, Tangeretin, Citronellol, and Dinosterol possess favorable drug-like properties suitable for molecular docking studies. Cavity-guided docking using CB-Dock2 revealed strong binding affinities of Dauricine and Silibinin with Peroxiredoxin, TNF-α, and IL-1β, mediated by hydrogen bonding and hydrophobic interactions across key residues, whereas other ligands displayed moderate to weak interactions. From the study, it can be deduced that Beta vulgaris ethanol extract is a promising source of bioactive compounds with hepatoprotective and anti-inflammatory potential, supporting further experimental and computational exploration for therapeutic applications.