Molecular insights into chronic atrophic gastritis treatment: Coptis chinensis Franch studied via network pharmacology, molecular dynamics simulation and experimental analysis

• Published in: Computers in biology and medicine Vol. 178; p. 108804
• Main Authors: Hu, Chengxiang, Cao, Fuyan, Jiang, Yongxin, Liu, Kaifeng, Li, Tao, Gao, Yin, Li, Wannan, Han, Weiwei
• Format: Journal Article
• Language: English
• Published: United States Elsevier Ltd 01.08.2024; Elsevier Limited
• Subjects: 1-Phosphatidylinositol 3-kinase; AKT protein; Anti-inflammatory agents; Berberine; Biotechnology industry; Chronic atrophic gastritis; Coptis chinensis; Coptis chinensis Franch; Detoxification; Drug dosages; Effectiveness; Ethanol; Gastric cancer; Gastritis; Herbal medicine; Ligands; Molecular docking; Molecular dynamics; Molecular dynamics simulation; Molecular modelling; Network pharmacology; Pharmacology; Proteins; Simulation; TOR protein; Trinucleotide repeats; Vacuum distillation; Verification; Berberine; Network pharmacology; Molecular dynamics simulation; Coptis chinensis Franch; Chronic atrophic gastritis
• ISSN: 0010-4825; 1879-0534; 1879-0534
• DOI: 10.1016/j.compbiomed.2024.108804

Chronic atrophic gastritis (CAG), characterized by inflammation and erosion of the gastric lining, is a prevalent digestive disorder and considered a precursor to gastric cancer (GC). Coptis chinensis France (CCF) is renowned for its potent heat-clearing, detoxification, and anti-inflammatory properties. Zuojin Pill (ZJP), a classic Chinese medicine primarily composed of CCF, has demonstrated effectiveness in CAG treatment. This study aims to elucidate the potential mechanism of CCF treatment for CAG through a multifaceted approach encompassing network pharmacology, molecular docking, molecular dynamics simulation and experimental verification. The study identified three major active compounds of CCF and elucidated key pathways, such as TNF signaling, PI3K-Akt signaling and p53 signaling. Molecular docking revealed interactions between these active compounds and pivotal targets like PTGS2, TNF, MTOR, and TP53. Additionally, molecular dynamics simulation validated berberine as the primary active compound of CCF, which was further confirmed through experimental verification. This study not only identified berberine as the primary active compound of CCF but also provided valuable insights into the molecular mechanisms underlying CCF’s efficacy in treating CAG. Furthermore, it offers a reference for refining therapeutic strategies for CAG management. •This study found through mass spectrometry analysis and mouse experiments that the effective components of CCF acting on CAG are berberine, co glycosides, and palmitic acid.•Through molecular docking and molecular dynamics simulation, PTGS2 may be the best target for CCF treatment of CAG.•Berberine, the main component of CCF found by molecular dynamics simulation, was verified by cellular experiment. This study not only identified berberine as the main active component of CCF, but also provided valuable insights into the molecular mechanisms of CCF treatment of CAG.•The synergy of computational techniques, such as MD simulations, with LS-MS in drug.