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<p><i>Rosa pisiformis</i>, an endemic rosehip species, was investigated for its phytochemical composition and therapeutic potential through an integrated LC-MS/MS, GC-MS, enzyme inhibition, molecular docking, and bioinformatic approach. LC-MS/MS identified twenty major phenolic compounds, with quinic acid (1343.87 ± 13.17&#xa0;µg/g in methanol extract) and gallic acid (772.31 ± 36.18&#xa0;µg/g in ethanol extract) as the dominant constituents. GC-MS profiling revealed abundant fatty acid methyl esters, notably methyl oleate and methyl linolenate. Ethanol and aqueous extracts showed potent cholinesterase inhibition (AChE EEIC<sub>50</sub>: 62.27 ± 1.40&#xa0;µg/mL; BChE EEIC<sub>50</sub>: 19.41 ± 0.24 &#xa0;µg/mL) and tyrosinase inhibition (AEIC<sub>50</sub>: 25.63&#xa0;µg/mL), while dichloromethane and methanol extracts displayed notable α-glucosidase (IC<sub>50</sub>:103.11&#xa0;µg/mL) and α-amylase (IC₅₀: 43.96&#xa0;µg/mL) inhibition. Principal Component Analysis (PCA) effectively discriminated between the methanol and ethanol extracts based on the dominance of quinic and gallic acids, respectively. Molecular docking confirmed strong binding affinities of quinic acid to AChE, BChE, and lipase via multiple hydrogen bonds. Bioinformatic enrichment analyses linked these compounds to detoxification, lipid metabolism, hormone biosynthesis, inflammatory regulation, and cancer-related pathways. These results provide the first systems-level evidence for the multifunctional therapeutic potential of <i>R. pisiformis</i> in managing neurodegenerative, metabolic, and dermatological disorders.</p>

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Exploring the multipharmacological potential of Rosa pisiformis: an integrated approach combining LC-MS/MS, GC-MS, enzyme inhibition, docking, and pathway enrichment

  • 期刊论文

  • 发表日期：

    2025年10月6日

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  • Rüya Sağlamtaş,
  • Yeliz Demİr,
  • Sebahat Küçük,
  • Fevzi Özgökçe,
  • Veysel Çomakli

摘要

Rosa pisiformis, an endemic rosehip species, was investigated for its phytochemical composition and therapeutic potential through an integrated LC-MS/MS, GC-MS, enzyme inhibition, molecular docking, and bioinformatic approach. LC-MS/MS identified twenty major phenolic compounds, with quinic acid (1343.87 ± 13.17 µg/g in methanol extract) and gallic acid (772.31 ± 36.18 µg/g in ethanol extract) as the dominant constituents. GC-MS profiling revealed abundant fatty acid methyl esters, notably methyl oleate and methyl linolenate. Ethanol and aqueous extracts showed potent cholinesterase inhibition (AChE EEIC50: 62.27 ± 1.40 µg/mL; BChE EEIC50: 19.41 ± 0.24  µg/mL) and tyrosinase inhibition (AEIC50: 25.63 µg/mL), while dichloromethane and methanol extracts displayed notable α-glucosidase (IC50:103.11 µg/mL) and α-amylase (IC₅₀: 43.96 µg/mL) inhibition. Principal Component Analysis (PCA) effectively discriminated between the methanol and ethanol extracts based on the dominance of quinic and gallic acids, respectively. Molecular docking confirmed strong binding affinities of quinic acid to AChE, BChE, and lipase via multiple hydrogen bonds. Bioinformatic enrichment analyses linked these compounds to detoxification, lipid metabolism, hormone biosynthesis, inflammatory regulation, and cancer-related pathways. These results provide the first systems-level evidence for the multifunctional therapeutic potential of R. pisiformis in managing neurodegenerative, metabolic, and dermatological disorders.