Network Pharmacology Analysis of the Therapeutic Mechanisms Underlying Beimu-Gualou Formula Activity against Bronchiectasis with In Silico Molecular Docking Validation.
Network Pharmacology Analysis of the Therapeutic Mechanisms Underlying Beimu-Gualou Formula Activity against Bronchiectasis with In Silico Molecular Docking Validation.
复制标题
北木瓜蒌方抗支气管扩张作用机制的网络药理学分析及计算机分子对接验证
DOI：
10.1155/2021/3656272
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Yang J
中科院分区：
文献类型：
--
作者：
Shen X;Li H;Zou WJ;Wu JM;Wang L;Wang W;Chen H;Zhou LL;Hu YH;Qin XH;Yang J
背景经典中草药方剂贝母瓜蒌方（BMGLF）已广泛应用于支气管扩张等呼吸道疾病的治疗。虽然关于支气管扩张症的BMGLF成分的作用和机制已经部分阐明，但仍有待确定该配方如何整体发挥治疗作用。方法采用网络药理学分析方法，预测BMGLF抗支气管扩张的多靶点作用机制。使用准备好的数据，建立了药物-靶标相互作用网络，随后确定了BMGLF的核心治疗靶点。并对BMGLF的生物学功能和可能靶点的富集进行分析，以评价BMGLF的治疗作用和关键信号通路。最后，进行虚拟分子对接以评估化合物对候选靶标的亲和力。结果BMGLF对支气管扩张症的治疗作用涉及18个核心靶蛋白，包括上述候选蛋白（即，AL B、ICAM 1、IL 10和MAPK 1），这些被认为与生物学过程相关，如药物反应、对脂多糖的细胞反应、免疫反应和支气管扩张中NF-κB活性的正调节。在确定的前20个信号通路中，作用机制似乎主要与查加斯病、同种异体移植排斥、B型肝炎和炎症性肠病有关。结论BMGLF对支气管扩张症具有复杂的调控作用，其中免疫/炎症反应的多环节抑制起着重要作用。这些结果可能为支气管扩张症的新药物治疗方法提供依据。
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.
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DOI：
10.1016/j.bbi.2018.09.004
发表时间：
2018-11
期刊：
Brain, behavior, and immunity
影响因子：
--
作者：
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影响因子：
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Blasi, Francesco
影响因子：
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Chandrasekaran R;Mac Aogáin M;Chalmers JD;Elborn SJ;Chotirmall SH
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