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<p><i>Helicobacter pylori</i> causes peptic ulcer, which is estimated to affect about half of the human population. Current treatments present with adverse side effects, and increasing antibiotic resistance have intensified the search for alternative therapeutic agents. Aim: This study explores the inhibitory potential of selected bioactive compounds of <i>Aloe vera</i> against <i>H. pylori</i> neutrophil-activating protein (NAP) using an in-silico approach. Methods: Molecular docking, simulation (300 ns), ADMET (absorption, distribution, metabolism, excretion and transportation) predictions and density function theory (DFT) were carried out using standard protocols with the co-crystal or native ligand used as control. Results: Docking results identified aloesin as the top candidate (-7.4&#xa0;kcal/mol), followed by aloe-emodin and chrysophanic acid (-6.4&#xa0;kcal/mol) and esculetin (-6.3&#xa0;kcal/mol), all outperforming the control ligand (-4.3&#xa0;kcal/mol). Key receptor-ligand interactions involved amino acids residues, including Ser135, Glu46, and Tyr99, essential for binding stability. Molecular dynamics simulations confirmed complex stability, with RMSD values ≤ 4 Å. RMSF analysis highlighted fluctuations at residues 30, 80/85, and 140, while contact analysis revealed the significance of water bridges and hydrogen bonds. ADMET profiling revealed that all the ligands complied with the Lipinski rule of five and exhibited high intestinal absorption values. Our ranking of the ligands using the docking affinities and RMSD values showed that chrysophanic acid and esculetin were the best ligands. The DFT evaluation showed that esculetin was the most reactive of all the ligands indicated by its least energy score. These findings suggest that aloesin, chrysophanic acid and esculetin could serve as promising alternatives for <i>H. pylori</i> treatment. However, further in vitro and in vivo studies are needed to validate their therapeutic potential.</p>

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In silico evaluation of the anti Helicobacter pylori activity of selected bioactive compounds from Aloe vera

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月29日

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  • Uwem Okon Edet,
  • Edema Enogiomwan Imalele,
  • Wafa Ali Eltayb,
  • Glory Bebia,
  • Maaweya E. Awadalla,
  • Aniekan-Augusta Eyo,
  • Reham M. Alahmadi,
  • Bassey Edet,
  • Francisca Nwaokorie,
  • Mohnad Abdalla

摘要

Helicobacter pylori causes peptic ulcer, which is estimated to affect about half of the human population. Current treatments present with adverse side effects, and increasing antibiotic resistance have intensified the search for alternative therapeutic agents. Aim: This study explores the inhibitory potential of selected bioactive compounds of Aloe vera against H. pylori neutrophil-activating protein (NAP) using an in-silico approach. Methods: Molecular docking, simulation (300 ns), ADMET (absorption, distribution, metabolism, excretion and transportation) predictions and density function theory (DFT) were carried out using standard protocols with the co-crystal or native ligand used as control. Results: Docking results identified aloesin as the top candidate (-7.4 kcal/mol), followed by aloe-emodin and chrysophanic acid (-6.4 kcal/mol) and esculetin (-6.3 kcal/mol), all outperforming the control ligand (-4.3 kcal/mol). Key receptor-ligand interactions involved amino acids residues, including Ser135, Glu46, and Tyr99, essential for binding stability. Molecular dynamics simulations confirmed complex stability, with RMSD values ≤ 4 Å. RMSF analysis highlighted fluctuations at residues 30, 80/85, and 140, while contact analysis revealed the significance of water bridges and hydrogen bonds. ADMET profiling revealed that all the ligands complied with the Lipinski rule of five and exhibited high intestinal absorption values. Our ranking of the ligands using the docking affinities and RMSD values showed that chrysophanic acid and esculetin were the best ligands. The DFT evaluation showed that esculetin was the most reactive of all the ligands indicated by its least energy score. These findings suggest that aloesin, chrysophanic acid and esculetin could serve as promising alternatives for H. pylori treatment. However, further in vitro and in vivo studies are needed to validate their therapeutic potential.