Determining the optimal antioxidant strategy: a comparative analysis of extractionmethods in Cistus villosus L. extracts revealed by LC-HRMS and computationalmodeling

English (OpenAlex)

Background/aim: Cistus villosus L., a beloved tea herb, contains a treasure trove of potent antioxidants. Our research unveils thisancient ally’s potential to shield against oxidative stress, a modern health threat.Materials and methods: Antioxidant assays were conducted to evaluate the potency of ethyl acetate extract. IC50 values were determinedfor the extract in various antioxidant assays. Furthermore, molecular docking was employed for the examination of the 22 compoundsanalyzed through LC-HRMS. Additionally, ADMET and PASS investigations were conducted to evaluate their capability as antioxidantsand inhibitors of oxidant formation.Results: Each identified compound boasts a history of antioxidant prowess, building the natural defense arsenal of C. villous. Antioxidantassays showed the potency of the ethyl acetate fraction with an IC50 value of 5.30 mg/L in the DPPH• test, which is better than thatof the studied standard, α-tocopherol (36.35 mg/L). The pharmacokinetic profiles demonstrated good properties for the identifiedcompounds. The PASS study unveiled their potential as antioxidants, and molecular docking showed their effectiveness as inhibitors ofoxidant formation in the human body by blocking the studied targets.Conclusion: This herb, a timeless testament to nature’s bounty, stands poised to become a powerful weapon in our fight against oxidativestress, promising a future of natural well-being.