Objective:To identify the secondary metabolites of Hei-Yun-Xiang(黑云香),predict its target by network pharmacology,and the target binding activity was demonstrated by molecular docking to explore its mechanism in tre...Objective:To identify the secondary metabolites of Hei-Yun-Xiang(黑云香),predict its target by network pharmacology,and the target binding activity was demonstrated by molecular docking to explore its mechanism in treating inflammatory diseases.Methods:The Untargeted Metabolomics was used to identify the total components of secondary metabolites in Hei-Yun-Xiang.The Hei-Yun-Xiang's active components were screened by the oral bioavailability>30%and drug-likeness>0.10 from the total component of Hei-Yun-Xiang.The TCMSP and standard chemical databases screened the main active components.The Swiss target prediction and the UniProt database predicted the potential targets of Hei-Yun-Xiang's active components.To obtain the potential targets of Hei-Yun-Xiang in the treatment of inflammatory diseases,we compare the above targets with OMIM,NCBI,and GENECARD.Combined with string analysis of Hei-Yun-Xiang's target protein interaction,the R4.0.3 software was used to enrich and analyze Hei-Yun-Xiang's potential targets'GO annotation and KEGG pathway.The"Mongolian medicine-active component-core target-pathway"network structure diagram of Hei-Yun-Xiang in anti-inflammatory effect was constructed using Cytoscape 3.8.0 software.AutoDock Vina 1.1.2 molecular docking software was used to target proteins and the active components interaction model.Results:22 highly active compounds were screened from Hei-Yun-Xiang,of which 19 were related to inflammation.324 targets related to inflammation were predicted and analyzed;targets were mainly composed of genes such as inflammatory biological processes induced by bacterial molecules such as lipopolysaccharide,cell membrane function,and serine/threonine kinase activation.Targets were enriched into the 179 KEGG-related pathways.Pathways mainly include lipid metabolism,arteriosclerosis,neuroactive receptor-ligand binding pathway,PI3K Akt signaling pathway.Molecular docking demonstrated that astrapterocarpan,chimonanthine,columbianetin_acetate,tretinoin,tussilagone,columbianetin_acetate,n-Feruloyltyramine had good binding to eight key proteins,and AKT1 and HSP90AA1 was the target protein with the best binding activity,suggesting that AKT1 and HSP90AA1 could be the essential mediator responsible for signaling transduction after Hei-Yun-Xiang administration.Conclusion:Hei-Yun-Xiang can inhibit the inflammatory reaction by its multi-component,multi-target,and multi-channel treatment of inflammatory disease,interfering with the inflammatory reaction induced by bacterial molecules such as lipopolysaccharide or by intervening in lipid and inflammation-related arteriosclerosis-related pathways.展开更多
下呼吸道疾病(Diseases of Low respiratory tract)由病毒、细菌、支原体、衣原体、军团菌等微生物引起,包括急性气管-支气管炎、慢性支气管炎、支气管扩张症以及肺相关疾病等。传统蒙医肺病是发病部位——肺脏受到不同病因的病变从而...下呼吸道疾病(Diseases of Low respiratory tract)由病毒、细菌、支原体、衣原体、军团菌等微生物引起,包括急性气管-支气管炎、慢性支气管炎、支气管扩张症以及肺相关疾病等。传统蒙医肺病是发病部位——肺脏受到不同病因的病变从而影响肺结构和功能,产生不同疾病的秉性变化的症状体征[1]。致病机制主要因巴达干血干扰肺脏功能[1]。有文献报道,蒙西医结合治疗可缩短肺炎患者的发热周期、改善缺氧、促进肺部阴影吸收等[2]。蒙药沙棘五味散在临床上常用于治疗急性咽炎[3]、慢性支气管炎急性发作[4]、肺心病[2]以及慢性阻塞性肺疾病(COPD)[5]。本文综述蒙药沙棘五味散治疗下呼吸道疾病的理论,从而进一步探讨蒙西医结合治疗下呼吸道疾病的疗效。展开更多
基金The Inner Mongolia Autonomous Region Personalized Medicine Engineering Technology Research Center Open Foundation(MDK2021056,MDK2019083,MDK2019085)The Central Government Guiding Special Funds for Development of Local Science and Technology(2020ZY0020)。
文摘Objective:To identify the secondary metabolites of Hei-Yun-Xiang(黑云香),predict its target by network pharmacology,and the target binding activity was demonstrated by molecular docking to explore its mechanism in treating inflammatory diseases.Methods:The Untargeted Metabolomics was used to identify the total components of secondary metabolites in Hei-Yun-Xiang.The Hei-Yun-Xiang's active components were screened by the oral bioavailability>30%and drug-likeness>0.10 from the total component of Hei-Yun-Xiang.The TCMSP and standard chemical databases screened the main active components.The Swiss target prediction and the UniProt database predicted the potential targets of Hei-Yun-Xiang's active components.To obtain the potential targets of Hei-Yun-Xiang in the treatment of inflammatory diseases,we compare the above targets with OMIM,NCBI,and GENECARD.Combined with string analysis of Hei-Yun-Xiang's target protein interaction,the R4.0.3 software was used to enrich and analyze Hei-Yun-Xiang's potential targets'GO annotation and KEGG pathway.The"Mongolian medicine-active component-core target-pathway"network structure diagram of Hei-Yun-Xiang in anti-inflammatory effect was constructed using Cytoscape 3.8.0 software.AutoDock Vina 1.1.2 molecular docking software was used to target proteins and the active components interaction model.Results:22 highly active compounds were screened from Hei-Yun-Xiang,of which 19 were related to inflammation.324 targets related to inflammation were predicted and analyzed;targets were mainly composed of genes such as inflammatory biological processes induced by bacterial molecules such as lipopolysaccharide,cell membrane function,and serine/threonine kinase activation.Targets were enriched into the 179 KEGG-related pathways.Pathways mainly include lipid metabolism,arteriosclerosis,neuroactive receptor-ligand binding pathway,PI3K Akt signaling pathway.Molecular docking demonstrated that astrapterocarpan,chimonanthine,columbianetin_acetate,tretinoin,tussilagone,columbianetin_acetate,n-Feruloyltyramine had good binding to eight key proteins,and AKT1 and HSP90AA1 was the target protein with the best binding activity,suggesting that AKT1 and HSP90AA1 could be the essential mediator responsible for signaling transduction after Hei-Yun-Xiang administration.Conclusion:Hei-Yun-Xiang can inhibit the inflammatory reaction by its multi-component,multi-target,and multi-channel treatment of inflammatory disease,interfering with the inflammatory reaction induced by bacterial molecules such as lipopolysaccharide or by intervening in lipid and inflammation-related arteriosclerosis-related pathways.
文摘下呼吸道疾病(Diseases of Low respiratory tract)由病毒、细菌、支原体、衣原体、军团菌等微生物引起,包括急性气管-支气管炎、慢性支气管炎、支气管扩张症以及肺相关疾病等。传统蒙医肺病是发病部位——肺脏受到不同病因的病变从而影响肺结构和功能,产生不同疾病的秉性变化的症状体征[1]。致病机制主要因巴达干血干扰肺脏功能[1]。有文献报道,蒙西医结合治疗可缩短肺炎患者的发热周期、改善缺氧、促进肺部阴影吸收等[2]。蒙药沙棘五味散在临床上常用于治疗急性咽炎[3]、慢性支气管炎急性发作[4]、肺心病[2]以及慢性阻塞性肺疾病(COPD)[5]。本文综述蒙药沙棘五味散治疗下呼吸道疾病的理论,从而进一步探讨蒙西医结合治疗下呼吸道疾病的疗效。
