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

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.