Exploring the potential mechanism of Xiaoqinglong Decoction in the treatment of acute exacerbations of chronic obstructive pulmonary disease based on network pharmacology and in silico study
Abstract
Xiaoqinglong Decoction (XQLD) is a traditional Chinese herbal formula widely used in clinical practice to treat acute exacerbations of chronic obstructive pulmonary disease (AECOPD) with notable efficacy. Studies indicate that XQLD can effectively modulate the inflammatory response during the acute infectious phase of AECOPD; however, its underlying mechanism of action remains unclear. This study employed network pharmacology, molecular docking, and molecular dynamics simulations to investigate the potential target genes of XQLD and its possible mechanisms of action in treating AECOPD. Active ingredients and related targets of XQLD were identified from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, SwissTargetPrediction, and UniProt. AECOPD-related targets were collected from GeneCards, DrugBank, online Mendelian inheritance in man, and PharmGKB. Common targets between the active ingredients of XQLD and AECOPD were screened. A protein-protein interaction network was constructed using the Search Tool for the Retrieval of Interacting Genes/Proteins database and visualized with Cytoscape. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were performed using the Database for Annotation, Visualization and Integrated Discovery database. Molecular docking and molecular dynamics simulations were conducted using AutoDock Vina and GROMACS, respectively, to evaluate the binding affinity and stability between core…
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