基于UHPLC-Q-ExactiveOrbitrapHRMS结合网络药理学和分子对接,黄褐斑治疗黄褐斑的共同物质基础和分子机制,消化道出血,肺癌和支气管炎症作为“异型病的同疗法”进行了探索。采用高效液相色谱法建立了17批不同产地白条的指纹图谱,并进行了相似性分析。使用UHPLC-Q-ExactiveOrbitrapHRMS鉴定了17批白条的常见化学成分。根据常见成分的生物利用度和药物样特性,活性化学成分进行了筛选,然后使用中药数据库和分析平台(TCMSP)和SwissTargetPrediction数据库收集它们的蛋白质靶标。从DrugBank数据库中检索与疾病相关的蛋白质靶标,TTD和GeneCards生成维恩图。在药物和疾病之间获得了共同的目标,如“异型病的同疗法”。目标。用STRING数据库分析了蛋白质-蛋白质相互作用(PPI),以及KEGG和GO分析使用Bioconductor数据库对异质病的同疗法进行了分析。采用Cytoscape3.7.2软件构建了“白条的化学成分-异位症治疗靶点”和“PPI网络”。进行拓扑分析,筛选出关键活性化学成分和核心靶标。最后,通过AutoDockVina4.2.6进行分子对接,对活性成分与核心靶标之间的亲和力进行了评价,验证了它们之间的相互作用。通过指纹色谱鉴定了13个常见峰,不同批次之间的相似性为0.941-0.998。通过质谱鉴定了白提兰的53种化学成分,在17批白条中获得了18种常见的化学成分。网络药理筛选表明,白条对黄褐斑的药效学物质,胃肠出血,肺癌和支气管炎症与"异型病的同疗法"是11个化合物,如多糖,双菲烯,二氢菲和二苄基。确定了42种用于治疗不同疾病的共同靶标。这些靶标参与生物过程,如细胞对化学应激的反应,活性氧和蛋白激酶B信号转导的正向调节。他们还参与了121个信号通路,包括重要通路,如PI3K-Akt,ErbB,Rap1,FoxO,MAPK和雌激素。分子对接结果显示关键活性成分与核心靶标之间具有很强的亲和力。本研究初步解释了白条是如何发挥其对黄褐斑的治疗作用的,消化道出血,肺癌,和支气管肺炎病变作为"异型病的同疗法"通过涉及多种成分的联合作用,目标,和路径。这些发现为白条的进一步发展和应用提供了一定的理论基础。
Based on UHPLC-Q-Exactive Orbitrap HRMS coupled with the network pharmacology and molecular docking, the common material basis and molecular mechanisms of Bletillae Rhizoma for melasma, gastrointestinal hemorrhage, lung cancer and bronchoplumonary inflammation as "homotherapy for heteropathy" were explored. The fingerprint of 17 batches of Bletillae Rhizoma from different areas was established using HPLC, and the similarity analysis was carried out. The common chemical components of the 17 batches of Bletillae Rhizoma were identified using UHPLC-Q-Exactive Orbitrap HRMS. Depending on the bioavailability and drug-like properties of the common components, the active chemical components were screened, and then their protein targets were collected using the Traditional Chinese Medicine Database and Analysis Platform(TCMSP) and SwissTargetPrediction database. The protein targets related to diseases were retrieved from the databases DrugBank, TTD and GeneCards to produce a Venn diagram. The shared targets were obtained between drugs and diseases as "homotherapy for heteropathy" targets. The protein-protein interaction(PPI) was analyzed with the STRING database, and KEGG and GO analyses of the "homotherapy for heteropathy" targets were performed using the Bioconductor database. Cytoscape 3.7.2 software was employed to construct the "chemical components of Bletillae Rhizoma-homotherapy for heteropathy targets" network and PPI network, and topological analysis was conducted to screen out the key active chemical components and core targets. Finally, the affinity between the active components and core targets was evaluated using the molecular docking by AutoDock Vina 4.2.6, which verified the interaction between them. Thirteen common peaks were identified by fingerprint chromatography, and the similarity between different batches was 0.941-0.998. Fifty-three chemical components were identified by mass spectrometry in Bletillae Rhizoma, and 18 common chemical constituents were obtained in the 17 batches of Bletillae Rhizoma. Network pharmacologic screening showed that the pharmacodynamic substances of Bletillae Rhizoma for melasma, gastrointestinal hemo-rrhage, lung cancer and bronchoplumonary inflammation with "homotherapy for heteropathy" were 11 compounds, such as polysaccharides, biphenanthrenes, dihydrophenanthrenes and bibenzyls. There were 42 common targets identified for the treatment of different diseases. These targets were involved in biological processes such as cell response to chemical stress, reactive oxygen species and positive regulation of protein kinase B signal transduction. They were also involved in 121 signaling pathways, encompassing vital pathways such as PI3K-Akt, ErbB, Rap1, FoxO, MAPK and estrogen. Molecular docking results showed a strong affinity between the key active components and the core targets. This study provides a preliminary explanation of how Bletillae Rhizoma exerts its therapeutic effect on chloasma, gastrointestinal hemorrhage, lung cancer, and bronchopneumonic lesions as "homotherapy for heteropathy" through a combined action involving multiple components, targets, and pathways. These findings offer a certain theoretical basis for the further deve-lopment and application of Bletillae Rhizoma.