Determining the optimal antioxidant strategy: a comparative analysis of extraction methods in Cistus villosus L. extracts revealed by LC-HRMS and computational modeling

Abstract

Background/aim: Cistus villosus L., a beloved tea herb, contains a treasure trove of potent antioxidants. Our research unveils this ancient 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 determined for the extract in various antioxidant assays. Furthermore, molecular docking was employed for the examination of the 22 compounds analyzed through LC-HRMS. Additionally, ADMET and PASS investigations were conducted to evaluate their capability as antioxidants and inhibitors of oxidant formation.

Results: Each identified compound boasts a history of antioxidant prowess, building the natural defense arsenal of C. villous. Antioxidant assays 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 that of the studied standard, α-tocopherol (36.35 mg/L). The pharmacokinetic profiles demonstrated good properties for the identified compounds. The PASS study unveiled their potential as antioxidants, and molecular docking showed their effectiveness as inhibitors of oxidant 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 oxidative stress, promising a future of natural well-being.

Keywords: Cistus villous L.; LC-HRMS; antioxidants; docking; maceration; natural health.

Figure 1

Work flow of secondary metabolites’ extraction.

Figure 2

Illustration of the pharmacokinetics parameters used for ADMET analyses.

Figure 3

Major phenolics of C. villosus L. var. undulatus.

Figure 4

LC-HRMS chromatograms of ECECc.

Figure 5

LC-HRMS chromatograms of MCECc.

Figure 6

Antioxidant activity results of the MCECc and ECECc. (μg/mL)

Figure 7

Probability of activity using antioxidant keyword results of selected compounds from C. villosus L. var. undulatus.

Figure 8

Docking poses of potent inhibitors in the active site of human keap1 (2flu). Inhibitors are shown in different colors, while amino acids of the active site are shown in gray.

Figure 9

Docking poses of potent inhibitors in the active site of 7yxw. Inhibitors are shown in different colors, while amino acids of the active site are shown in gray.