Fruit Extracts of Rosa Canina L. and Rosa Pimpinellifolia L.: Phytochemical Profiles, in Vitro Antioxidant, Anti-Inflammatory, Xanthine Oxidase Inhibitory Effects, and in Silico Molecular Dynamics Studies

Abstract

In this study, the phytochemical and biological activities of Rosa canina (RC) and R. pimpinellifolia (RP) fruit methanol extracts were investigated. HPLC analysis revealed that RP and RC extracts contained high amounts of ascorbic acid and gallic acid as the major components. In GC-MS/MS analysis, oleic acid, linoleic acid, and palmitic acid methyl ester were the most abundant compounds in both extracts. The total phenolic contents of RP and RC were 17.28 +/- 0.10 and 5.19 +/- 0,22 mg GAE/g extract, respectively. DPPH center dot scavenging activities of the extracts (13.45 +/- 0.21 mu g/mL for RC and 3.41 +/- 0.05 mu g/mL for RP) were observed to be higher than ascorbic acid (42.15 +/- 1.35 mu g/mL). The reducing power capacities of RC and ascorbic acid were 55.57 +/- 3.23 and 87.24 +/- 2.44 mu g/mL, respectively. According to the BSA denaturation assay, the anti-inflammatory effect of RP was found to be more effective at low doses with DFS and similar to the effect at high doses. RC extract showed high xanthine oxidase (XO) inhibition with an IC50 value of 2.28 +/- 0.25 mu g/mL. The binding affinities of ascorbic and gallic acid with XO were determined as 6.20 and 6.60 kcal/mol, respectively. In addition, molecular dynamics simulations of the complexes were applied for 100 ns and observed to be stable. Binding energies were determined by performing MM/PBSA, and it was recorded that a high level of gallic acid was found at 21.50 kcal/mol. In this way, the phytochemical constituents and biological activities of two different rosehip species were compared, and ideas for their use in food, cosmetics, and medicine were presented.