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<p>Plant-based medicine offers a rich source of bioactive compounds for modern drug discovery. Building on this potential, this study aimed to investigate the phytochemical profile in detail and the biological activities of ethanolic extract from <i>Solanum incanum</i> L. aerial parts (EESIAP). Untargeted metabolomics analysis using UHPLC-ESI-QTOF-MS/MS operated in positive and negative modes led to the annotation of 44 compounds mainly belonging to polyphenolic classes, including phenolic acids, flavonols, anthocyanidins, and coumarins. The extract revealed high total phenolic and flavonoid contents (46.83 ± 1.16&#xa0;mg GAE/g DE, 28.62 ± 0.41&#xa0;mg RuE/g DE, respectively) correlating with significant bioactivities. When compared with the respective standards, the EESIAP exhibited moderate to weak antioxidant activity (DPPH IC<sub>50</sub> = 356.45 ± 11.50&#xa0;µg/mL; ABTS IC<sub>50</sub> = 947.37 ± 14.80&#xa0;µg/mL; FRAP EC<sub>50</sub> = 171.28 ± 0.04 µmoles Trolox/g DE). It also demonstrated notable <i>α</i>-amylase inhibitory and anti-inflammatory potentials (IC<sub>50</sub> = 391.97 ± 6.22&#xa0;µg/mL and 294.27 ± 4.55&#xa0;µg/mL, respectively). Molecular docking analysis of kaempferol-7-<i>O</i>-neohesperidoside, luteolin-3’,7-di-O-glucoside, and cyanidin-3-<i>O</i>-rutinoside, supported by 200 ns molecular dynamics simulations, demonstrated strong binding affinities along with stable protein–ligand interactions over time. Density functional theory (DFT) calculations further indicated favorable electronic characteristics, while the predicted pharmacokinetic profiles were within acceptable ranges. Collectively, these findings suggest that these compounds merit further investigation as potential modulators of oxidative stress, inflammatory signaling, and glucose imbalance pathways. Collectively, these three bioactive flavonoid glycosides emerge as promising candidates for further optimization and <i>in vitro/in vivo</i> validation to target key molecular pathways involved in anti-inflammatory and antidiabetic activities.</p>

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Solanum incanum L. ethanolic extract: phytochemical profile, multiple target bioactivities and in silico properties

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月22日

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  • Mejdi Snoussi,
  • Ines El Mannoubi,
  • Mongi Saoudi,
  • Awatef Elwej,
  • Qusai Alsenani,
  • Mamdouh Alshammari,
  • Mohd Adnan,
  • Eid M. S. Azzam,
  • Arif Jamal Siddiqui,
  • Flavio Polito,
  • Vincenzo De Feo,
  • Emira Noumi,
  • Adel Kadri

摘要

Plant-based medicine offers a rich source of bioactive compounds for modern drug discovery. Building on this potential, this study aimed to investigate the phytochemical profile in detail and the biological activities of ethanolic extract from Solanum incanum L. aerial parts (EESIAP). Untargeted metabolomics analysis using UHPLC-ESI-QTOF-MS/MS operated in positive and negative modes led to the annotation of 44 compounds mainly belonging to polyphenolic classes, including phenolic acids, flavonols, anthocyanidins, and coumarins. The extract revealed high total phenolic and flavonoid contents (46.83 ± 1.16 mg GAE/g DE, 28.62 ± 0.41 mg RuE/g DE, respectively) correlating with significant bioactivities. When compared with the respective standards, the EESIAP exhibited moderate to weak antioxidant activity (DPPH IC50 = 356.45 ± 11.50 µg/mL; ABTS IC50 = 947.37 ± 14.80 µg/mL; FRAP EC50 = 171.28 ± 0.04 µmoles Trolox/g DE). It also demonstrated notable α-amylase inhibitory and anti-inflammatory potentials (IC50 = 391.97 ± 6.22 µg/mL and 294.27 ± 4.55 µg/mL, respectively). Molecular docking analysis of kaempferol-7-O-neohesperidoside, luteolin-3’,7-di-O-glucoside, and cyanidin-3-O-rutinoside, supported by 200 ns molecular dynamics simulations, demonstrated strong binding affinities along with stable protein–ligand interactions over time. Density functional theory (DFT) calculations further indicated favorable electronic characteristics, while the predicted pharmacokinetic profiles were within acceptable ranges. Collectively, these findings suggest that these compounds merit further investigation as potential modulators of oxidative stress, inflammatory signaling, and glucose imbalance pathways. Collectively, these three bioactive flavonoid glycosides emerge as promising candidates for further optimization and in vitro/in vivo validation to target key molecular pathways involved in anti-inflammatory and antidiabetic activities.