基于网络药理学的“白术-茯苓”药对作用机制分析
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摘要
目的探讨"白术-茯苓"药对的功效物质基础和配伍机制。方法从中药系统药理学数据库与分析平台(TCMSP)中寻找与白术和茯苓相关的所有化学成分,以口服生物利用度(OB)≥30%,类药性(DL)≥0.18为筛选条件获得候选化合物分子,利用TCMSP及Pubchem数据库获得候选化合物分子的潜在靶点,在此基础上,采用Cytoscape 3.3.0软件构建药物化合物分子-靶点相互作用网络图和靶点-疾病相互作用网络图。结果通过条件筛选获得22个候选化合物分子,相应靶点61个,相关疾病135种。其中度值前三的候选化合物分子分别是M0296(24)、M0049(16)、M0289(9)、M0300(9);度值前三的靶点蛋白分别是PTGS2(32)、ADRB2(13)、TNF(12);度值较高的疾病系统分别是肿瘤(29种)、心血管系统疾病(22种)和神经系统疾病(17种)。结论本研究结果初步验证了"白术-茯苓"药对的基本药理学作用和分子作用机制,为进一步深入研究奠定了良好的基础。
Objective To explore the material basis and compatibility mechanism of "Atractylodes macrocephala KoidzPoria cocos" herbal pair. Methods All the chemical constituents related to Atractylodes macrocephala Koidz and Poria cocos were identified from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP). With oral bioavailability(OB) ≥30% and pharmacokinetic(DL) ≥0.18 as screening conditions, candidate compounds molecules were obtained. Potential targets of candidate compounds molecules were obtained from TCMSP and Pubchem databases. On this basis, drug compounds molecules-target interaction network and target-disease interaction network were constructed using Cytoscape 3.3.0 software. Results The 22 candidate compounds molecules, 61 corresponding targets and 135 related diseases were obtained through conditional screening, the top three candidate compounds molecules were M0296(24), M0049(16), M0289(9) and M0300(9) respectively; the top three target proteins were PTGS2(32), ADRB2(13) and TNF(12)respectively. The disease systems with higher degree were tumors(29), cardiovascular diseases(22) and nervous system diseases(17). Conclusion The results of this study preliminarily verifies the basic pharmacological and molecular mechanisms of "Atractylodes macrocephala Koidz-Poria cocos" herbal pair, which lays a good foundation for further research.
Objective To explore the material basis and compatibility mechanism of "Atractylodes macrocephala KoidzPoria cocos" herbal pair. Methods All the chemical constituents related to Atractylodes macrocephala Koidz and Poria cocos were identified from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP). With oral bioavailability(OB) ≥30% and pharmacokinetic(DL) ≥0.18 as screening conditions, candidate compounds molecules were obtained. Potential targets of candidate compounds molecules were obtained from TCMSP and Pubchem databases. On this basis, drug compounds molecules-target interaction network and target-disease interaction network were constructed using Cytoscape 3.3.0 software. Results The 22 candidate compounds molecules, 61 corresponding targets and 135 related diseases were obtained through conditional screening, the top three candidate compounds molecules were M0296(24), M0049(16), M0289(9) and M0300(9) respectively; the top three target proteins were PTGS2(32), ADRB2(13) and TNF(12)respectively. The disease systems with higher degree were tumors(29), cardiovascular diseases(22) and nervous system diseases(17). Conclusion The results of this study preliminarily verifies the basic pharmacological and molecular mechanisms of "Atractylodes macrocephala Koidz-Poria cocos" herbal pair, which lays a good foundation for further research.
引文
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[2]阳湖荣,袁洁,戴传超,等.影响白术挥发油积累因素的研究进展[J].中草药,2018,49(3):754-760.
[3]邓媛媛,邵贝贝,王光忠,等.茯苓调节免疫功能有效物质的比较研究[J].中国医药指南,2012,10(12):94-95.
[4]胡亚洁,赵晓锦,宋咏梅,等.基于网络药理学的中药复方研究探讨[J].时珍国医国药,2018,29(1):1400-1402.
[5] HUANG GJ,DENG JS,HUANG SS,et al.Hepatoprotective effects of eburicoic acid and dehydroeburicoic acid from antrodia camphorata in a mouse model of acute hepatic injury[J].Food Chem,2013,141(3):3020-3027.
[6] KUO YH,LIN CH,SHIH CC.Antidiabetic and antihyperlipidemic properties of a triterpenoid compound, dehydroeburicoic acid, from Antrodia camphorata in vitro and in streptozotocin-induced mice[J].J Agric Food Chem,2015,63(46):10140-10151.
[7]昝俊峰.茯苓三萜类成分抗肿瘤活性研究与茯苓药材质量分析[D].武汉:湖北中医药大学,2012:1-107.
[8] TAKAGI K,PARK E,KATO H.Anti-inflammatory activities of hederagenin and crude saponin isolated from Sapindus mukorossi GAERTN[J].Chem Pharm Bull(Tokyo),1980,28(4):1183-1188.
[9] HYE KE,SEUNGHO B,DAIHA S,et al.Hederagenin induces apoptosis in cisplatin-resistant head and neck cancer cells by inhibiting the Nrf2-ARE antioxidant pathway[J].Oxid Med Cell Longev,2017:1-12.
[10] WU AG,ZENG W,WONG VK,et al.Hederagenin andα-hederin promote degradation of proteins in neurodegenerative diseases and improve motor deficits in MPTP-mice[J].Pharmacol Res,2016,115:25-44.
[11]黄梅梅,毛晓丹.PPARγ在子宫内膜癌中的研究进展[J].国际妇产科学杂志,2018,45(1):80-84.
[12]吴晨方.PPAR-α/γ激动剂对代谢综合征心室重构的保护机制研究[D].长沙:中南大学,2014.
[13]张娜娜.COX-2、E-cadherin和PPAR-γ与子痫前期的研究进展[J].国际妇产科学杂志,2018,45(5):541-548.