Scholarlink

<p>This study investigates the phytochemical profile and mechanistic bioactivity of sea buckthorn (<i>Hippophae rhamnoides</i> L.) leaves harvested from wild Algerian species. The research integrates quantitative HPLC profiling with in vitro and in silico assays to elucidate the molecular basis of its biological potential, specifically targeting the transpeptidase domain of Penicillin-Binding Protein 3. Two extracts (pure ethanol and 50:50 hydroethanol) were evaluated for their total phenolic, flavonoid, and tannin contents, along with antioxidant and antimicrobial activities. Key bioactive compounds identified through HPLC were subjected to Molecular Docking, Density Functional Theory, and 100&#xa0;ns Molecular Dynamics (MD) simulations to assess their interactions with Penicillin-Binding Protein 3, as the primary target for molecular dynamics, while FtsZ and DNA Gyrase B were evaluated to assess multi-targeting potential. The hydroethanolic extract exhibited a higher yield (10.9%) compared to the ethanolic extract (3.7%), as well as superior levels of total phenolics (207.07 ± 0.94&#xa0;mg GAE/g DW), flavonoids (4.19 ± 0.21&#xa0;mg CE/g DW), and tannins (191.76 ± 1.55&#xa0;mg CE/g DW). While the ethanolic extract showed higher antioxidant activity (IC<sub>50</sub> of 0.147&#xa0;mg/mL), the hydroethanolic extract displayed greater antimicrobial activity, particularly against <i>Staphylococcus aureus</i> (14.37&#xa0;mm inhibition zone). HPLC analysis identified catechin (72.35&#xa0;µg/g DW) and myricetin (6.34&#xa0;µg/g DW) as the predominant compounds. In silico analysis revealed that while myricetin exhibited the highest initial binding affinity (− 8.1&#xa0;kcal/mol) and the highest chemical reactivity, kaempferol demonstrated superior structural stability and compactness during the 100&#xa0;ns MD simulations. The 7ONN-Kaempferol complex maintained high stability with a low root-mean-square deviation (RMSD, ~ 1.5–2.0&#xa0;Å) and minimal residue fluctuations (RMSF &lt; 0.8&#xa0;Å). These findings provide a computational basis for the mechanistic link between specific flavonoid aglycones and the simultaneous disruption of bacterial cell wall synthesis, bacterial division, and DNA replication. This study highlights the potential of sea buckthorn leaves as a sustainable source of natural bioactive compounds with promising therapeutic applications.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Phytochemical profiling and multi-target antibacterial in silico potential of Algerian wild sea buckthorn leaves

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年6月21日

查看全文
  • Fatima Zohra Chenni,
  • Farouk Boudou,
  • Fatima Zohra Ghanemi,
  • Badra Bensabeur,
  • Samia Chabane Chaouch,
  • Samira Meziani,
  • Jordi Saldo

摘要

This study investigates the phytochemical profile and mechanistic bioactivity of sea buckthorn (Hippophae rhamnoides L.) leaves harvested from wild Algerian species. The research integrates quantitative HPLC profiling with in vitro and in silico assays to elucidate the molecular basis of its biological potential, specifically targeting the transpeptidase domain of Penicillin-Binding Protein 3. Two extracts (pure ethanol and 50:50 hydroethanol) were evaluated for their total phenolic, flavonoid, and tannin contents, along with antioxidant and antimicrobial activities. Key bioactive compounds identified through HPLC were subjected to Molecular Docking, Density Functional Theory, and 100 ns Molecular Dynamics (MD) simulations to assess their interactions with Penicillin-Binding Protein 3, as the primary target for molecular dynamics, while FtsZ and DNA Gyrase B were evaluated to assess multi-targeting potential. The hydroethanolic extract exhibited a higher yield (10.9%) compared to the ethanolic extract (3.7%), as well as superior levels of total phenolics (207.07 ± 0.94 mg GAE/g DW), flavonoids (4.19 ± 0.21 mg CE/g DW), and tannins (191.76 ± 1.55 mg CE/g DW). While the ethanolic extract showed higher antioxidant activity (IC50 of 0.147 mg/mL), the hydroethanolic extract displayed greater antimicrobial activity, particularly against Staphylococcus aureus (14.37 mm inhibition zone). HPLC analysis identified catechin (72.35 µg/g DW) and myricetin (6.34 µg/g DW) as the predominant compounds. In silico analysis revealed that while myricetin exhibited the highest initial binding affinity (− 8.1 kcal/mol) and the highest chemical reactivity, kaempferol demonstrated superior structural stability and compactness during the 100 ns MD simulations. The 7ONN-Kaempferol complex maintained high stability with a low root-mean-square deviation (RMSD, ~ 1.5–2.0 Å) and minimal residue fluctuations (RMSF < 0.8 Å). These findings provide a computational basis for the mechanistic link between specific flavonoid aglycones and the simultaneous disruption of bacterial cell wall synthesis, bacterial division, and DNA replication. This study highlights the potential of sea buckthorn leaves as a sustainable source of natural bioactive compounds with promising therapeutic applications.