Study on Effective Components and Mechanism of Astragalus-Zedoary against Ovarian Cancer Based on Network Pharmacology and Molecular Docking
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摘要:
目的 采用网络药理学方法、液质联用(LC-MS)及分子对接技术分析黄芪-莪术药对治疗卵巢癌(Ovarian cancer, OC)的有效成分、关键靶点及作用机制。 方法 通过TCMSP、SWISS、Drugbank、DisGeNET和GeneCards等数据库及文献研究, 合并LC-MS定量分析的黄芪-莪术药对代表性成分信息, 获得药对潜在活性成分并筛选其抗OC的主要作用靶点, 并借助Metascape数据库对其进行GO功能富集和KEGG通路分析; 运用AutoDock Vina对黄芪-莪术核心活性成分与关键作用靶点进行分子对接验证其结合活性。 结果 整合网络药理学及LC-MS技术筛选得到黄芪-莪术药对治疗OC核心活性成分主要为黄芪中黄酮类化合物及莪术中姜黄素类化合物; PPI分析发现其潜在关键靶点为TP53、AKT1、VEGFA、MYC、EGFR等; GO、KEGG富集分析结果涉及调节信号通路的蛋白激酶, 并与MAPK、HIF-1等信号通路密切相关; 分子对接结果显示, 黄芪-莪术药对治疗OC的核心成分与关键靶点具有较强的结合活性。 结论 采用网络药理学方法联合LC-MS及分子对接技术, 可快速分析黄芪-莪术药对潜在活性成分, 并初步揭示了成分-靶点-通路之间的关系。 Abstract:OBJECTIVE To analyze the active components, key targets and mechanisms of astragalus-zedoary in the treatment of ovarian cancer (OC) by network pharmacology, liquid chromatography-mass spectrometry (LC-MS) and molecular docking. METHODS Through TCMSP, SWISS, Drugbank, DisGeNET and GeneCards database and literature research, combined with the representative component information of astragalus-zedoary decoction quantitatively analyzed by LC-MS, the active components of astragalus-zedoary were obtained and the main anti-OC targets were screened.With the Metascape database, the GO function enrichment and KEGG pathway analyses of the targets were carried out.AutoDock Vina was used for molecular docking on the core components and key targets of astragalus-zedoary and its binding activity. RESULTS By integrating network pharmacology and LC-MS technology, the core active component of astragalus-zedoary for OC treatment were mainly flavonoid in astragalus and curcumin in zedoary.PPI analysis found that its potential key targets are TP53, AKT1, VEGFA, MYC, EGFR, etc.The GO and KEGG enrichment analyses suggested the involvement of protein kinases that regulate signaling pathways, and signaling pathways such as MAPK and HIF-1.Molecular docking results showed that astragalus-zedoary had strong binding activity to the core components and key targets of OC. CONCLUSION The network pharmacology combined with LC-MS and molecular docking technology can rapidly analyze the potential active components of astragalus-zedoary, and preliminarily reveal the relationship between components, targets and pathways. -
图 1 黄芪-莪术药对混合标准品及水煎液总离子流图
注：A.混合标准品; B.黄芪-莪术水煎液; C.定量的11种成分
Figure 1. Total ion flow diagram of astragalus-zedoary mixture standard and water decoction
图 2 黄芪-莪术药对抗OC潜在活性成分与作用靶点网络
注：A.交集靶点韦恩图; B.黄芪-莪术药对“药材-成分-靶点”网络图；黄色菱形为药物成分；红色圆形为蛋白靶点；节点大小与Degree值成正比
Figure 2. Potential active components and target network of astragalus-zedoary against OC
图 3 黄芪-莪术药对抗OC相关靶点的PPI网络
Figure 3. PPI network of related targets of astragalus-zedoary against OC
图 4 黄芪-莪术药对抗OC的GO和KEGG富集分析
注：A~C.GO富集结果; D~E.KEGG富集结果
Figure 4. GO and KEGG enrichment analysis of astragalus-zedoary against OC
图 5 黄芪-莪术药对“药材-成分-靶点-通路-疾病”网络
注：黄色菱形为药物成分; 红色圆形为蛋白靶点; 绿色菱形为信号通路; 节点大小与Degree值成正比
Figure 5. Medicine-component-target-pathway-disease network of astragalus-zedoary
图 6 黄芪-莪术药对抗OC的活性成分与关键靶点分子对接模式图
Figure 6. Model diagram of molecular docking between active components and key targets of astragalus-zedoary against OC
表 1 正负离子模式下, 黄芪-莪术水煎液中成分特征信息及含量
Table 1. Characteristic information and content of components in astragalus-zedoary decoction under positive and negative ion mode
化合物 电喷雾离子源模式 母离子m/z 子离子m/z 保留时间/min 含量/(μg·g-1) Calycosin-7-glucoside + 447.1 270.0 4.29 1 106.741 0 Ononin + 453.1 290.9 5.69 9.378 9 Calycosin - 283.05 268.0 6.14 336.948 5 Astragaloside Ⅳ + 808.4 628.3 7.17 15.691 9 Formononetin + 267.038 252.0 7.37 3.594 7 Astragaloside Ⅱ + 850.35 670.3 7.60 18.567 7 Soyasaponin Ⅰ - 941.4 615.3 7.88 2.752 4 Bisdemethoxycurcumin - 307.05 186.9 8.26 0.105 0 Demethoxycurcumin - 337.05 217.0 8.39 0.071 3 Curcumin - 367.1 217.02 8.5 0.000 2 Germacron + 219.088 201.00 10.6 0.007 4 
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表 2 黄芪-莪术药对活性成分信息
Table 2. Information on active components of astragalus-zedoary
药材 编号 化学成分 OB/% DL PubChem CID 备注 黄芪Astragali Radix AR1 (3S, 8S, 9S, 10R, 13R, 14S, 17R)-10, 13-dimethyl-17-[(2R, 5S)-5-propan-2-yloctan-2-yl]-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 36.23 0.78 15976101 AR2 Quercetin 46.43 0.28 5280343 AR3 Mairin 55.38 0.78 64971 AR4 Jaranol 50.83 0.30 5318869 AR5/CR5 Hederagenin 36.91 0.76 73299 AR6 Isorhamnetin 49.60 0.31 5281654 AR7 3, 9-di-O-methylnissolin 53.74 0.48 15689655 AR8 7-O-Methylisomucronulatol 74.69 0.30 15689652 AR9 Methylnissolin 64.26 0.42 14077830 AR10 Bifendate 31.10 0.67 108213 AR11 Ononin 11.52 0.78 442813 - AR12 Formononetin 69.68 0.21 5280378 AR13 Soyasaponin I 2.06 0.05 122097 AR14 Calycosin 47.76 0.24 5280448 AR15 Kaempferol 41.89 0.24 5280863 AR16 FA 68.96 0.71 241106144 AR17 Acetylastragaloside Ⅰ 43.54 0.10 101665834 AR18 (3R)-3-(2-hydroxy-3, 4-dimethoxyphenyl)chroman-7-ol 67.67 0.26 10380176 AR19 Isomucronulatol-7, 2'-di-O-glucosiole 49.28 0.62 125142 AR20 1, 7-Dihydroxy-3, 9-dimethoxy pterocarpene 39.04 0.48 5316760 AR21 Astragaloside Ⅰ 46.79 0.11 13996685 AR22 Neoastragaloside Ⅰ - - 131637750 文献补充[12] AR23 Astragaloside Ⅱ 46.06 0.13 13996693 - AR24 Astragaloside Ⅲ 31.83 0.10 441905 AR25 Astragaloside Ⅳ 22.50 0.15 13943297 AR26 Calycosin-7-glucoside 41.60 0.18 5318267 AR27 Isoastragaloside Ⅰ - - 60148697 文献补充[9-13] AR28 Isoastragaloside Ⅱ - - 60148655 AR29 Isoastragaloside Ⅳ - - 102393334 AR30 5-Methyl-7-methoxyisoflavone - - 2734290 AR31 Astragalus polysaccharide - - 2782115 AR32 Isorhamnetin 3-Gentiobioside - - 5488387 AR33 Astraisoflavan-7-O-β-D-glucoside - - 15689656 莪术Curcumae Rhizoma CR1 (+/-)-Isoborneol 86.98 0.05 6321405 CR2 D-Camphene 34.98 0.04 92221 CR3 γ-elemene 23.79 0.06 535260 CR4 (+/-)-Borneol 81.80 0.05 319105502 AR5/CR5 Hederagenin 36.91 0.75 73299 CR6 (-)-Epoxycaryophyllene 35.94 0.13 1742210 CR7 (-)-Camphor 21.68 0.05 444294 CR8 Demethoxycurcumin 4.89 0.33 5469424 CR9 Isocurcumenol 97.67 0.13 10399139 CR10 Difurocumenone 8.86 0.61 - CR11 Aerugidiol 38.70 0.12 11776892 CR12 Furanodiene 45.11 0.09 636458 - CR13 Curcumenol 87.82 0.13 167812 CR14 Curcumol 103.55 0.13 14240392 CR15 Gweicurculactone 42.92 0.14 130117 CR16 Cineole 59.96 0.05 2758 CR17 (-)-β-Pinene 44.77 0.05 440967 CR18 Wenjine 47.93 0.27 101603568 CR19 (-)-β-elemene 25.63 0.06 312242582 CR20 Germacrone 32.5 0.07 6436348 CR21 Calarene 51.55 0.11 28481 CR22 Humulene Epoxide Ⅱ 34.37 0.10 10704181 CR23 Bisdemethoxycurcumin 77.38 0.26 5315472 CR24 Curzerene - - 572766 CR25 Dehydrocurdione - - 6442617 CR26 Zedoarondiol - - 14632998 CR27 Isozedoarondiol - - 14632999 CR28 Curzerenone - - 3081930 CR29 α-Pinene - - 258567152 CR30 Furanodienone - - 6506548 文献补充[9-10, 14-17] CR31 Curcumin - - 969516 CR32 Aerugidiol - - 11776892 CR33 Epicurzerenone - - 5317062 CR34 Curdione - - 6441391 CR35 Neocurdione - - 24836956
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表 3 黄芪-莪术药对核心活性成分与关键靶点分子对接结果(kcal·mol-1)
Table 3. Molecular docking results of core active components and key targets of astragalus-zedoary against OC (kcal·mol-1)
靶点 PDB ID Legand ID 成分 AR2 AR15 AR6 AR9 AR7 AR4 AR18 AR8 CR8 CR23 HSP90AA1 4BQG 50Q -9.0 -9.0 -9.2 -7.8 -7.9 -8.8 -8.0 -8.1 -8.9 -8.8 EGFR 5FEQ 5XH -8.6 -8.3 -8.5 -6.8 -6.8 -7.9 -7.4 -7.5 -8.0 -8.0 ESR1 1R5K GW5 -8.2 -8.3 -8.2 -8.2 -8.5 -8.7 -7.7 -7.9 -9.6 -9.6 AKT1 6HHF G4K -8.8 -8.7 -8.6 -8.7 -8.0 -8.7 -8.7 -8.4 -8.8 -9.1 SRC 2BDF 24A -8.1 -7.7 -8.0 -6.5 -6.1 -7.3 -7.7 -7.9 -7.9 -7.5 VEGFA 6BFT CSO -6.3 -5.9 -5.9 -5.6 -5.4 -5.7 -5.4 -5.3 -5.2 -5.0 STAT3 6NUQ KQV -5.5 -5.5 -5.4 -5.0 -5.0 -5.3 -4.8 -4.9 -4.9 -5.1 MAPK3 4QTB 38Z -9.2 -9.1 -9.2 -8.0 -7.9 -9.3 -8.7 -8.3 -10.0 -10.0 MTOR 4JSV ADP -7.5 -7.5 -7.6 -7.1 -6.5 -7.0 -7.4 -7.1 -7.3 -7.3 TNF 1NCF - -7.4 -7.4 -7.6 -7.7 -7.9 -6.9 -7.3 -7.2 -6.6 -6.5 JUN 2P33 J07 -8.2 -8.2 -8.1 -8.2 -7.3 -7.9 -7.6 -7.7 -8.4 -8.5 IL6 4CNI TAM -6.4 -6.2 -6.4 -6.2 -6.0 -6.1 -6.4 -6.3 -7.2 -7.2 MMP9 4H1Q OXX -7.0 -7.5 -6.9 -6.5 -6.6 -6.7 -6.5 -6.6 -7.2 -6.8 CASP3 1RE1 NA3 -6.9 -6.4 -6.7 -6.3 -6.4 -6.5 -5.9 -5.8 -6.6 -6.2 CCND1 2W96 GOL -7.4 -7.1 -7.3 -6.7 -7.0 -6.5 -6.7 -5.9 -6.8 -6.7 ERBB2 3PP0 03Q -9.4 -8.8 -8.9 -6.7 -5.3 -8.0 -9.0 -9.2 -9.7 -9.8 PTEN 1D5R TLA -6.4 -6.5 -6.4 -5.8 -5.6 -5.9 -5.6 -5.0 -6.6 -6.4 HIF1A 2ILM AKG -7.3 -7.4 -7.1 -8.0 -7.9 -7.1 -7.2 -7.2 -7.6 -7.3 TP53 4AGL P84 -6.5 -6.3 -6.3 -6.5 -6.5 -6.3 -6.3 -6.4 -6.2 -6.1 MYC 5I4Z GOL -5.8 -5.7 -5.4 -6.3 -5.8 -5.7 -5.3 -5.4 -6.1 -5.8 IL1B 6Y8M SX2 -5.2 -5.1 -5.2 -5.2 -5.4 -4.9 -5.1 -5.0 -5.3 -5.0
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