MOLECULAR DOCKING INSIGHTS AND ANTIOXIDANT ACTIVITY OF ISOLATED BIOACTIVE COMPOUND FROM STEVIA REBAUDIANA LEAVES

This study investigates the molecular docking interactions and antioxidant activity of an isolated bioactive compound from Stevia rebaudiana leaves, highlighting its potential as an antioxidant and anti-inflammatory agent. Stevia rebaudiana has been extensively studied for its medicinal properties, particularly in managing oxidative stress-related conditions. A bioactive compound (Rebaudioside A) was isolated using ethanol extraction, followed by phytochemical screening, TLC, column chromatography, and FTIR, NMR, and mass spectroscopy for identification. Molecular docking with nuclear factor kappa B (NF-κB) was performed using Schrödinger Suite, and antioxidant activity was assessed through 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays. The isolated compound, Rebaudioside A, exhibited strong binding affinity with NF-κB (XP Gscore: -12.677), indicating significant anti-inflammatory potential. The compound showed moderate antioxidant activity, with DPPH radical scavenging activity (RSA) of 16.60% and ABTS RSA of 9.635%, while Trolox Equivalent Antioxidant Capacity (TEAC) values of 17.54 μmol/mg (DPPH) and 28.393 μmol/mg (ABTS). Therefore, we concluded that, Rebaudioside A demonstrates notable antioxidant and anti-inflammatory potential, suggesting its suitability for further pharmacological exploration in managing oxidative stress-related disorders.