To Evaluate the Affinity of Chlorogenic Acid and Ferulic Acid towards PPAR-Γ and Glutathione S-Transferase Omega-1 Complex with the Docking Simulation and their Pharmacological Activities by Using their Formulation

Objectives: The aim of this study was to perform molecular docking and ADMET analyses of ferulic acid and chlorogenic acid. Through molecular docking, we have observed the receptor affinity, specifically targeting the PPAR-γ receptor for anti-inflammatory activity and the Glutathione S-transferase omega-1 Complex for antioxidant activity. After confirming the affinity of compounds towards these receptor and enzyme, we performed anti-inflammatory and antioxidant activities. Materials and Methods: For molecular docking analysis of compounds, PDB ID: 4xum was selected for anti-inflammatory activity and indomethacin was selected as a reference. For the antioxidant activity, ascorbic acid was selected as a reference standard and PDB ID: 3vln was chosen. ADMET studies of these compounds were done by QikProp, SwissADME and ProTox-II software. Anti-inflammatory in vitro analysis was performed using protein denaturation and DPPH assay for an in vitro antioxidant study. Results: Chlorogenic acid gave a capable result as compared to indomethacin and ascorbic acid for both pharmacological activities. The docking scores of chlorogenic acid and ferulic acid for anti-inflammatory activity were -13.236 Kcal/ mole and -7.313 Kcal/mole and for antioxidant activity, -7.829 Kcal/mole and -4.758 Kcal/mole respectively. When they were combined in formulation, they gave synergistic effects for both pharmacological activities as compared to their reference standards. Conclusion: Ferulic acid and chlorogenic acid formulations have shown the best pharmacological effects for anti-inflammatory and antioxidant activity as compared to marketed formulations. The toxicity study and ADME analysis of both compounds reveal their suitability for pharmacological applications.