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<p><i>Achillea arabica</i> Kotschy, known locally as “Thafera’a” in Saudi Arabia, has been widely used in traditional medicine for treating various human ailments, including diabetes and skin inflammation. In the current investigation, we sought to unravel the phytochemical profile, antioxidant, antidiabetic, and anti-inflammatory activities of <i>A. arabica</i> ethanolic extract (AAEE) using in vitro and in silico approaches. The extract contained substantial total phenolic and flavonoid content (TPC = 87.15 ± 1.15&#xa0;mg GAE/g DE and TFC = 26.2 ± 0.15&#xa0;mg QE/g DE). Furthermore, UHPLC-QTOF-MS<sup>2</sup> analysis exhibited a broad spectrum of metabolites, chiefly phenolic acids and flavonoids. Key compounds included chlorogenic acid, isorhamnetin, kaempferide, Kaempferol-3-O-glucoside, cyanidin-3-O-glucoside, delphinidin-3-O-<i>β</i>-glucopyranoside, naringenin and apigenin. This rich phytochemical profile underpinned the extract’s potent bioactivities, as demonstrated by its ability to scavenge DPPH<sup>•</sup> radicals (IC<sub>50</sub> = 135.99 ± 0.87&#xa0;µg/mL) and ABTS<sup>+•</sup> radicals (IC<sub>50</sub> = 422.02 ± 11.02&#xa0;µg/mL), reduce metals (FRAP EC<sub>50</sub> = 548.70 ± 0.06 µmol Trolox/g dry extract), inhibit <i>α</i>-amylase enzyme (IC<sub>50</sub> = 233.65 ± 5.03&#xa0;µg/mL), and suppression of protein denaturation (IC<sub>50</sub> = 138.33 ± 2.23&#xa0;µg/mL). Docking analysis showed strong binding of flavonoids to the target proteins with energies of −8.3 to −9.8&#xa0;kcal/mol, while 200 ns molecular dynamics confirmed stable binding of the 1OSE–cosmosiin complex. ADMET predictions indicated favorable pharmacokinetic and safety profiles for naringenin and apigenin, and DFT calculations supported these findings by revealing suitable electronic properties. These results demonstrate that <i>A. arabica</i> is recognized as a significant source of biologically active metabolites with therapeutic potency, validating its traditional medicinal use and warranting further in vivo and clinical investigations to confirm its effectiveness.</p>

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Integrated UHPLC-QTOF-MS2 metabolomics, biological assays and in silico analysis reveal multi-target potential of Achillea arabica Kotschy

  • 期刊论文

  • 发表日期：

    2026年5月13日

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  • Ines El Mannoubi,
  • Olfa Majdoub,
  • Mongi Saoudi,
  • Fahad Mehmood,
  • Aliyah Khamis Alshamrani,
  • Ahmed A. Alzharani,
  • Hedia Chaabane,
  • Emira Noumi,
  • Mejdi Snoussi,
  • Adel Kadri

摘要

Achillea arabica Kotschy, known locally as “Thafera’a” in Saudi Arabia, has been widely used in traditional medicine for treating various human ailments, including diabetes and skin inflammation. In the current investigation, we sought to unravel the phytochemical profile, antioxidant, antidiabetic, and anti-inflammatory activities of A. arabica ethanolic extract (AAEE) using in vitro and in silico approaches. The extract contained substantial total phenolic and flavonoid content (TPC = 87.15 ± 1.15 mg GAE/g DE and TFC = 26.2 ± 0.15 mg QE/g DE). Furthermore, UHPLC-QTOF-MS2 analysis exhibited a broad spectrum of metabolites, chiefly phenolic acids and flavonoids. Key compounds included chlorogenic acid, isorhamnetin, kaempferide, Kaempferol-3-O-glucoside, cyanidin-3-O-glucoside, delphinidin-3-O-β-glucopyranoside, naringenin and apigenin. This rich phytochemical profile underpinned the extract’s potent bioactivities, as demonstrated by its ability to scavenge DPPH• radicals (IC50 = 135.99 ± 0.87 µg/mL) and ABTS+• radicals (IC50 = 422.02 ± 11.02 µg/mL), reduce metals (FRAP EC50 = 548.70 ± 0.06 µmol Trolox/g dry extract), inhibit α-amylase enzyme (IC50 = 233.65 ± 5.03 µg/mL), and suppression of protein denaturation (IC50 = 138.33 ± 2.23 µg/mL). Docking analysis showed strong binding of flavonoids to the target proteins with energies of −8.3 to −9.8 kcal/mol, while 200 ns molecular dynamics confirmed stable binding of the 1OSE–cosmosiin complex. ADMET predictions indicated favorable pharmacokinetic and safety profiles for naringenin and apigenin, and DFT calculations supported these findings by revealing suitable electronic properties. These results demonstrate that A. arabica is recognized as a significant source of biologically active metabolites with therapeutic potency, validating its traditional medicinal use and warranting further in vivo and clinical investigations to confirm its effectiveness.