Xiao Liu Zhi Wei (XLZW) for Chronic Atrophic Gastritis: Mechanism of TNF-α Inhibition Revealed by Molecular Docking
DOI:
https://doi.org/10.24252/djps.v9i1.67229Keywords:
Chronic atrophic gastritis, Xiao Liu Zhi Wei (XLZW) formulaAbstract
Introduction: Xiao Liu Zhi Wei (XLZW) is a traditional herbal formula with therapeutic relevance in gastrointestinal disorders. Tumor Necrosis Factor-α (TNF-α) was selected as the target protein based on prior network pharmacology studies identifying its central role in inflammatory pathways. Aims: This study aimed to evaluate the drug-likeness, ADMET properties, binding cavity, and molecular docking interactions of XLZW compounds against TNF-α using computational approaches. Methods: Active compounds were screened for physicochemical and pharmacokinetic properties. CurPocket analysis was performed to identify potential binding cavities, followed by molecular docking to assess binding affinities and protein–ligand interactions. Results: Most compounds adhered to Lipinski’s criteria, with favorable absorption and safety predictions. CurPocket analysis revealed a large druggable cavity (volume 3208 ų). Docking studies showed strong binding affinities, with CID 44257530 achieving the best score (−12.5 kcal/mol), surpassing the native ligand (−11.3 kcal/mol). Key residues including TYR119, TYR151, LEU120, LEU57, and TYR59 consistently mediated hydrogen bonding, van der Waals, and π interactions, forming a stable binding network. Conclusion: Computational predictions highlight XLZW compounds, particularly CID 44257530, as promising TNF-α modulators with potential anti-inflammatory and anti-gastritis activity. However, these findings remain in silico and require comprehensive experimental validation to confirm biological efficacy and therapeutic relevance.
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