Network Pharmacology Analysis of the Therapeutic Mechanisms Underlying Beimu-Gualou Formula Activity against Bronchiectasis with In Silico Molecular Docking Validation

Abstract

Background. The classical Chinese herbal prescription Beimu-Gualou formula (BMGLF) has been diffusely applied to the treatment of respiratory diseases, including bronchiectasis. Although concerning bronchiectasis the effects and mechanisms of action of the BMGLF constituents have been partially elucidated, it remains to be determined how the formula in its entirety exerts therapeutic effects. Methods. In this study, the multitarget mechanisms of BMGLF against bronchiectasis were predicted with network pharmacology analysis. Using prepared data, a drug-target interaction network was established and subsequently the core therapeutic targets of BMGLF were identified. Furthermore, the biological function and pathway enrichment of potential targets were analyzed to evaluate the therapeutic effects and pivotal signaling pathways of BMGLF. Finally, virtual molecular docking was performed to assess the affinities of compounds for the candidate targets. Results. The therapeutic action of BMGLF against bronchiectasis involves 18 core target proteins, including the aforementioned candidates (i.e., ALB, ICAM1, IL10, and MAPK1), which are assumed to be related to biological processes such as drug response, cellular response to lipopolysaccharide, immune response, and positive regulation of NF-κB activity in bronchiectasis. Among the top 20 signaling pathways identified, mechanisms of action appear to be primarily related to Chagas disease, allograft rejection, hepatitis B, and inflammatory bowel disease. Conclusion. In summary, using a network pharmacology approach, we initially predicted the complex regulatory profile of BMGLF against bronchiectasis in which multilink suppression of immune/inflammatory responses plays an essential role. These results may provide a basis for novel pharmacotherapeutic approaches for bronchiectasis.

Bronşektazi hastalarda Serum Amino Asit Profilinin İncelenmesi

“…Karşılanmayan amino asit artan varlığı, bronşektazinin başlamasına ve ilerlemesine katkıda bulunabilir, amino asit dengesi içinde farklı tedavi hedeflerinin belirlenmesi, bronşektazide hassas bir tıp yaklaşımına katkıda bulunur ve sonunda hastalığın ilerlemesini karakterize eden kısır girdapları kesintiye uğratır. amino asit üzerindeki klinik çalışmalar elde edilen veriler çok umut verici görünmektedir (27,28). Bununla birlikte, bronşektazide konak patojen etkileşimini daha iyi anlamak, farklı inflamatuar paternleri olan hastaları daha iyi karakterize etmek, diğer solunum yolu hastalıklarında kullanımda olan potansiyel tedavilerin rolünü anlamak ve bronşektazide yeni tedavi edilebilir özellikleri belirlemek için gelecekteki çalışmalara ihtiyaç vardır.…”

A comprehensive review of Rubia cordifolia L.: Traditional uses, phytochemistry, pharmacological activities, and clinical applications

“…Our previous study demonstrated the therapeutic mechanisms underlying Beimu-Gualou Formula for the treatment of bronchiectasis using network pharmacology methods. (Shen et al, 2021). Thereby, combination of network pharmacology, high throughput sequencing including transcriptomics, proteomics, metabolomics and intestinal flora sequencing, as well as experimental verifications can deeply elucidate the effects of R. cordifolia or R. cordifolia related prescriptions on gene and protein expression, metabolites and gut microbiota changes in bodies.…”

Suppressing inflammatory signals and apoptosis-linked sphingolipid metabolism underlies therapeutic potential of Qing-Jin-Hua-Tan decoction against chronic obstructive pulmonary disease

“…The approach involved target fishing, molecular interaction networking, and pathway enrichment analysis, which required the databases, such as TCMSP ( https://tcmsp-e.com/ ), BATMAN-TCM ( http://bionet.ncpsb.org.cn/batman-tcm/ ), PubChem ( https://pubchem.ncbi.nlm.nih.gov/ ), SwissTargetPrediction ( http://www.swisstargetprediction.ch/ ), DisGeNET ( http://www.disgenet.org/ ), CTD ( http://ctdbase.org/ ), GeneCards ( https://www.genecards.org/ ), STRING (version 11.0; https://string-db.org/ ), DAVID ( https://david.ncifcrf.gov/ ), and KEGG ( https://www.genome.jp/kegg/ ), as well as the software Cytoscape (version 3.7.1; https://cytoscape.org/ ). The analytical workflow was based on our previous report [ 18 ].…”

“…The tool for semiflexible docking was AutoDock (version 4.2.6). The procedure was as reported previously [ 18 ].…”