Network Pharmacology and Molecular Docking Techniques to Investigate the Mechanism of Action of the Chinese Herbal Components of Shanfang Cold Granules in the Treatment of Chronic Obstructive Pulmonary Disease
A network pharmacology approach combined with molecular docking techniques was used to study the mechanism of action of the Chinese herbal components of Shan Fang Cold granules in the treatment of chronic obstructive pulmonary disease(COPD).The active ingredients and targets of Shan Yin Hua,Fang Feng,Hawthorn and Ginger were investigated by using the TCMSP(Traditional Chinese Medicine System Network Pharmacology Database and Analysis Platform)and relevant available literature(CNKI and PubMed).Genes corresponding to the targets were searched through UniProt and other databases,and then Cytoscape 3.8.2 was used to construct compound-target(gene)networks.Potential targets for COPD were retrieved using the DrugBank and GeneCards databases;protein interactions were analysed using the Protein Interaction Network database(STRING)and protein interaction networks were constructed using Cytoscape 3.8.2;key targets were subjected to gene ontology GO and KEGG pathway enrichment analysis using the Metascape database.The enrich-ment analysis and KEGG pathway enrichment analysis were used to investigate the mechanism of action of Shanfan cold and flu granules in the treatment of chronic obstructive pulmonary disease;the results were verified by using AutoDock molecular docking software to match the active ingredients with the key adjuvant pain relief targets.The screening of 24 active ingredients and 258 potential action targets of Shanfan cold and flu granules;the GO functional enrichment analysis yielded 1313 biological process(BP)entries,62 cellular composition(CC)entries and 122 molecular function(MF)entries;the KEGG pathway enrichment analysis screened 163 signaling pathways mainly i nvolving cancer-related pathways,hepatitis B.The molecular docking results showed that the main active ingredients had strong binding ability to AKT1,TNF and TP53,among which quercetin,maslinic acid and bate-sitosterol were the strongest three active ingredients.Shanfang Cold Granules mainly modulate cancer-related pathways,hepatitis B virus,PI3K/Akt signalling pathway,response to cellular nitrogen compounds,response to hormones,and positive regulation of protein phosphorylation to assist in anti-inflammatory treatment of COPD,etc.This study fur-ther demonstrates that Shanfang Cold Granules can exert anti-inflammatory effects through multiple targets and pathways,and initially eluci-dates the effects of Shanfang Cold Granules in the treatment of COPD.This study further demonstrates that the anti-inflammatory effect of Shan Fang Cold Granules can be achieved through multiple targets and pathways.
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