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

ABSTRACT: 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/m

SUBMITTER: Edet UO 

PROVIDER: S-EPMC12775521 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature