Isolation, Characterization, Molecular Docking, and Antioxidant Evaluation of Esculetin Derived from Cichorium...

Cichorium intybus, a biennial plant belonging to the Asteraceae family, has been widely utilized in traditional Indian medicine for its tonic, anti-acne, anti-inflammatory, antioxidant, and hepatoprotective properties. Despite its known medicinal benefits, the bioactive compounds responsible for these activities require further exploration to validate their therapeutic potential. Our aim is to investigate the molecular docking interactions and antioxidant potential of an isolated bioactive compound from Cichorium intybus seeds, with a focus on its role in mitigating oxidative stress and inflammation in the liver.

The compound was isolated using ethanol extraction, followed by phytochemical screening, TLC, column chromatography, and identification through FTIR, NMR, and mass spectroscopy. Molecular docking studies were conducted using Schrödinger Suite to analyze interactions with PPARα. Antioxidant activity was evaluated using DPPH and ABTS radical scavenging assays, with results compared through Trolox Equivalent Antioxidant Capacity (TEAC) values.

Esculetin, the isolated compound, exhibited strong binding affinity with PPARα (XP GScore: -7.0 kcal/mol). Antioxidant assays showed moderate activity, with DPPH radical scavenging activity (RSA) of 10.37% and ABTS RSA of 7.445%. The TEAC values were 13.23 μmol/mg and 21.930 μmol/mg, respectively, indicating its potential antioxidant efficacy.

Esculetin from Cichorium intybus showed moderate antioxidant activity and strong PPARα binding, indicating its potential as a therapeutic agent. These findings align with existing research but require validation through in vivo studies to confirm efficacy and elucidate biological mechanisms.

Esculetin demonstrates significant potential as a bioactive antioxidant and antiinflammatory agent, supporting its relevance for further pharmacological and therapeutic investigations.