Phytochemical Profiling, Antioxidant and Enzyme Inhibitory Potential of Rosa canina L. Roots: Integrated In Vitro and In Silico Approaches
South African Journal of Botany, cilt.198, ss.440-462, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 198
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.sajb.2026.09.040
- Dergi Adı: South African Journal of Botany
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, BIOSIS, Geobase, Academic Search Ultimate (EBSCO)
- Sayfa Sayıları: ss.440-462
- Anahtar Kelimeler: Rosa canina, enzyme inhibition, molecular docking, UPLC-MS/MS, chemometric multivariate analyses, metabolic pathway analyses
- Atatürk Üniversitesi Adresli: Evet
Özet
Rosa canina L. (Rosaceae), commonly known as 'rose hip', is widely recognised for its traditional medicinal uses, particularly those involving its roots. Pharmacological studies on Rosa species roots have demonstrated anti-inflammatory, hepatoprotective, anti-cancer and antioxidant properties. In this study, the phenolic profiles of methanol (MERC), dichloromethane (CERC), n-hexane (HERC), ethyl acetate (EERC) and water (WERC) extracts of R. canina roots were analysed using UPLC-ESI-MS/MS. The correlation between major phenolic compounds and enzymes was then investigated using molecular docking analysis. Chemometric multivariate analyses (PLS-DA and heatmap) and metabolic pathway analysis based on the KEGG database (Arabidopsis thaliana) were also employed to evaluate these profiles. The results revealed differences dependent on the solvent used, with the highest concentrations of catechin, epicatechin, ellagic acid and chlorogenic acid being found in MERC and EERC, which are mainly associated with the biosynthesis of flavonoids and phenylpropanoids. Overall, these results suggest that the polarity of the solvent significantly affects both the yield of phenolic compounds and their metabolic distribution. Antioxidant capacity was evaluated using the reduction potential of Fe³⁺ and Cu²⁺, the Fe³⁺-TPTZ complex, and the radical scavenging activities against DPPH•, DMPD•⁺ and ABTS•⁺. Total phenolic content was quantified using the Folin–Ciocalteu method, and the inhibitory effect on human carbonic anhydrase I–II (hCA I–II), acetylcholinesterase (AChE), α-glycosidase (α-Gly) and tyrosinase (Tyr) was investigated. According to the results, R. canina root extracts exhibited a stronger antioxidant capacity than the reference standards. At a concentration of 20 µg/mL, reducing capacities were observed for EERC (λ700: 2.152), Fe³⁺-TPTZ (λ593: 2.030) and Cu²⁺ (λ450: 1.736). The radical scavenging abilities were determined. The radical scavenging abilities were determined as follows: The DPPH• radical scavenging activity of EERC was found to be 5.59 µg/mL (IC₅₀), the DMPD•⁺ scavenging activity was found to be 27.73 µg/mL (IC₅₀), and the ABTS•⁺ scavenging activity was found to be 5.55 µg/mL (IC₅₀). The molecular docking study revealed significant binding affinities between quinic acid and hCAI, hCAII and Tyr; ellagic acid and AChE; catechin and α-Gly enzymes.