Explore the mechanism and substance basis of Mahuang FuziXixin Decoction for the treatment of lung cancer based on network pharmacology and molecular docking

Mahuang FuziXixin Decoction (MFXD) is a classic Chinese herbal formula for the treatment of lung cancer. However, its mechanisms of action are unclear. In present study, network pharmacology and molecular docking technology were employed to investigate the molecular mechanism and substance basis of...

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Veröffentlicht in:Computers in biology and medicine 2022-12, Vol.151 (Pt A), p.106293-106293, Article 106293
Hauptverfasser: Zhang, Weitong, Tian, Wangqi, Wang, Yifan, Jin, Xiaojie, Guo, Hui, Wang, Yuwei, Tang, Yuping, Yao, Xiaojun
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Sprache:eng
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Zusammenfassung:Mahuang FuziXixin Decoction (MFXD) is a classic Chinese herbal formula for the treatment of lung cancer. However, its mechanisms of action are unclear. In present study, network pharmacology and molecular docking technology were employed to investigate the molecular mechanism and substance basis of MFXD for the treatment of lung cancer. The active compounds and corresponding targets of MFXD were collected through the TCMSP database. OMIM and GeneCards databases were applied to filter the targets of lung cancer. The protein-protein interaction (PPI) were acquired through the STRING platform. Metascape and the Bioinformatics server were used for the visualization of GO and KEGG analysis. The tissue and organ distribution of targets was evaluated based on the BioGPS database. The binding affinity between potential targets and active compounds was evaluated by molecular docking. A total of 51 active compounds and 118 targets of MFXD were collected. The target with a higher degree were identified through the PPI network, namely AR, RELA, NCOA1, EGFR, FOS, CCND1, ESR1 and HSP90AA1. GO and KEGG analysis suggested that MFXD treatment of lung cancer mainly involves hormone and response to inorganic substance, transcription regular complex, transcription factor binding and Pathways in cancer. Experimental validation showed that MFXD treatment inhibited the proliferation of NSCLC cells through downregulation the expression of EGFR, HIF1A, NCOA1 and RELA. Moreover, molecular docking revealed that hydrogen bond and hydrophobic interaction contribute to the binding of the compounds to targets. Our findings comprehensively elucidated the actives, potential targets, and molecular mechanisms of MFXD against lung cancer, providing a promising strategy for the scientific basis and therapeutic mechanism of traditional Chinese medicine prescriptions for the treatment of the disease. •Mahuang FuziXixin Decoction (MFXD), a classic formula derived from Treatise on Febrile Diseases written by Zhang Zhongjing, has shown remarkable clinical efficacy against non-small cell lung cancer.•The KEGG enrichment analysis determined that MFXD targets were enriched in tumor cell apoptosis and Pathways in cancer such as the PI3K-Akt signaling pathway and MAPK signaling pathway.•EGFR, HIF1A, NCOA1 and RELA were identified as key targets for MFXD against lung cancer through network pharmacology, survival analysis as well as experimental validation.•The comprehensive strategy integrating molecula
ISSN:0010-4825
1879-0534
DOI:10.1016/j.compbiomed.2022.106293