Identification of Potential Active Ingredients and Mechanisms of Scleromitrion diffusum for Lung Cancer Based on Network Pharmacology and Molecular Docking Technology

Vollständiger Abstract

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Background Lung cancer is known as the primary cause of cancer-related deaths worldwide. Scleromitrion diffusum is a classic traditional Chinese medicine for the treatment of lung cancer. However, the active ingredients and mechanisms are not yet clear. Purpose To study the ingredients and mechanisms of S. diffusum based on network pharmacology and molecular docking technology. Methods The major chemical ingredients of S. diffusum were screened, and the corresponding targets were obtained through the Batman-TCM database. The targets of lung cancer were obtained from the DrugBank Online database. Then, the potential active ingredients and targets were identified by intersection analysis. The protein–protein interaction, the Gene Ontology (GO) functional annotation, and the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis were performed. Molecular docking technology was used to confirm the key active ingredients and the related targets. Results A total of 79 ingredients and 863 targets of S. diffusum were collected. Network pharmacology showed that 15 active ingredients, 9 targets, and 28 KEGG pathways were identified for S. diffusum on lung cancer. The key active ingredients were ursolic acid, oleanolic acid-28- O -beta- d -glucopyranoside, gypsogenic acid, oleanolic acid, and 2,3-dimethoxy-6-methylanthraquinone, while the key targets were identified, namely prostaglandin G/H synthase 1, prostaglandin G/H synthase 2, liver carboxylesterase 1, NAD(P)H dehydrogenase [quinone] 1. The main GO and KEGG pathways were arachidonic acid metabolism, serotonergic synapse regulation, lipolysis in adipocytes, and pathways related to cancer. Furthermore, molecular docking suggested that the key active ingredients and key targets had a good binding affinity. Conclusion This study comprehensively revealed the potential active ingredients, targets, and pathways of S. diffusum against lung cancer using network pharmacology and molecular docking. It also provided an effective strategy to explore the scientific basis of traditional herbs in the treatment of the disease.