Combinational study with network pharmacology, molecular docking and preliminary experiments on exploring common mechanisms underlying the effects of weijing decoction on various pulmonary diseases

Jia-Xin Li; Zhong-Xiao Han; Xin Cheng; Feng-Lin Zhang; Jing-Yi Zhang; Zi-Jie Su; Biao-Ping Li; Zhi-Rui Jiang; Run-Ze Li; Ying Xie; Pei-Yu Yan; Ling Tang; Jia-Shun Yang

doi:10.1016/j.heliyon.2023.e15631

Combinational study with network pharmacology, molecular docking and preliminary experiments on exploring common mechanisms underlying the effects of weijing decoction on various pulmonary diseases

Heliyon. 2023 Apr 20;9(5):e15631. doi: 10.1016/j.heliyon.2023.e15631. eCollection 2023 May.

Authors

Jia-Xin Li¹, Zhong-Xiao Han², Xin Cheng², Feng-Lin Zhang², Jing-Yi Zhang², Zi-Jie Su², Biao-Ping Li², Zhi-Rui Jiang², Run-Ze Li³, Ying Xie⁴, Pei-Yu Yan¹, Ling Tang², Jia-Shun Yang⁵

Affiliations

¹ Macau University of Science and Technology, Faculty of Chinese Medicine, State Key Laboratory of Quality Research in Chinese Medicines, Macao, China.
² School of Traditional Chinese Medicine, Southern Medical University, Guangzhou 510515, China.
³ Guangdong Provincial Academy of Chinese Medical Sciences, State Key Laboratory of Dampness Syndrome of Chinese Medicine, The Second Affiliated Hospital of Guangzhou University of Chinese Medicine (Guangdong Provincial Hospital of Chinese Medicine), Guangzhou 510006, China.
⁴ Guangdong Provincial Key Laboratory of Biomedical Imaging and Guangdong Provincial Engineering Research Center of Molecular Imaging, The Fifth Affiliated Hospital, Sun Yat-sen University, Zhuhai 519000, Guangdong Province, China.
⁵ Department of Rehabilitation Medicine, The Seventh Affiliated Hospital of Southern Medical University, Foshan 528244, China.

Abstract

Objective: 'Homotherapy for heteropathy' is a theory by which different diseases with similar pathogenesis can be treated with one Chinese formula. We aimed to explore the key components and core targets of Weijing decoction (WJD) in treating various lung diseases, namely, pneumonia, chronic obstructive pulmonary disease (COPD), acute lung injury (ALI), pulmonary fibrosis, pulmonary tuberculosis and non-small cell lung cancer (NSCLC), via network pharmacology, molecular docking and some experiments.

Significance: This is the first study on the mechanism of WJD in treating various lung diseases by 'homotherapy for heteropathy'. This study is helpful for the transformation of TCM formula and development of new drugs.

Methods: Active components and therapeutic targets of WJD were obtained via TCMSP and UniProt databases. Targets of the six pulmonary diseases were harvested from the GeneCards TTD, DisGeNet, UniProt and OMIM databases. Drug-disease intersection targets, corresponding Venn diagrams, herb-component-target networks and protein-protein interaction networks were established. Furthermore, GO biological function and KEGG enrichment analysis were completed. Moreover, the binding activity between main compounds and core targets was measured through molecular docking. Finally, the xenograft NSCLC mouse model was established. Immune responses were evaluated by flow cytometry and mRNA expression levels of critical targets were measured by real-time PCR.

Results: JUN, CASP3 and PTGS2 were the most critical targets in six pulmonary diseases. The active compounds beta-sitosterol, tricin and stigmasterol stably bound to many active sites on target proteins. WJD had extensive pharmacological regulation, involving pathways related to cancer, inflammation, infection, hypoxia, immunity and so on.

Conclusions: Effects of WJD against various lung diseases involve lots of compounds, targets and pathways. These findings will facilitate further research as well as clinical application of WJD.

Keywords: Experimental validation; Mechanism; Molecular docking; Network pharmacology; Pulmonary disease; Weijing decoction.