Discussion on Therapeutic Mechanism of Canhuang Tablets for Jaundice with Molecular Docking

Ba-tu JIRIMU; Na FAN; Rui WANG; Ying NIU; Xiao-yang WANG; Jin HAN

doi:10.13422/j.cnki.syfjx.20182410

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Discussion on Therapeutic Mechanism of Canhuang Tablets for Jaundice with Molecular Docking

Data Mining | 更新时间：2021-02-09

- Discussion on Therapeutic Mechanism of Canhuang Tablets for Jaundice with Molecular Docking
- Chinese Journal of Experimental Traditional Medical Formulae Vol. 25, Issue 10, Pages: 154-161(2019)
- 作者机构：
  
  1.江西中医药大学　药学院，南昌　 330004；
  2.中国人民解放军第302医院，北京　 100039；
  3.内蒙古医科大学　蒙医药研究院，呼和浩特　 010110；
  4.中国医学科学院　药物研究所，北京　 100050
- 作者简介：
- 基金信息：
- DOI：10.13422/j.cnki.syfjx.20182410
  CLC： R22; R24; R28; C37; R256.41; R442.4
- Received：10 May 2018，
  
  Published Online：27 September 2018，
  
  Published：20 May 2019
- 稿件说明：
移动端阅览
Ba-tu JIRIMU, Na FAN, Rui WANG, et al. Discussion on Therapeutic Mechanism of Canhuang Tablets for Jaundice with Molecular Docking[J]. Chinese journal of experimental traditional medical formulae, 2019, 25(10): 154-161.
DOI：

Ba-tu JIRIMU, Na FAN, Rui WANG, et al. Discussion on Therapeutic Mechanism of Canhuang Tablets for Jaundice with Molecular Docking[J]. Chinese journal of experimental traditional medical formulae, 2019, 25(10): 154-161. DOI： 10.13422/j.cnki.syfjx.20182410.

摘要

目的：

通过分子对接技术研究残黄片治疗黄疸的作用机制。

方法：

在中药系统药理学分析平台(TCMSP)中筛选残黄片的化学成分，从比较毒理基因组数据库(CTD)和DrugBank数据库中搜集黄疸治疗相关靶点，利用Discovery Studio 2016软件LibDock模块进行分子对接，分析成分和靶点的相互作用和网络特征。

结果：

分子对接发现残黄片37个成分与锁定的孕烷受体，雄烷受体，法尼醇X受体，环氧合酶-2，单胺氧化酶A，诱导型一氧化氮合酶等14个靶点作用较强，可通过调节胆红素代谢、调控胆汁酸合成与转运、抑制免疫与炎症反应、影响肝脏胶原形成等多个途径发挥治疗黄疸作用。成分-靶点作用网络分析发现，残黄片中穆坪马兜铃酰胺，氢化小檗碱，槲皮素，去甲氧基姜黄素，黄柏酮，姜黄素，黄麻甲苷，小檗浸碱，桤木酮，柚皮素共10个成分作用于7个以上靶点，可能为其退黄主要活性成分。

结论：

通过分子对接揭示了残黄片可能的退黄活性成分和作用机制，有助于后续质控标准的提升和退黄机制的研究。

Abstract

Objective:

To explore the mechanism of treatment of jaundice with Canhuang tablets by molecular docking.

Method:

The compounds of Canhuang tablets were screened in traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)

and targets for treatment of jaundice were collected from the comparative toxicogenomics database(CTD) and DrugBank database.Molecular docking was carry out on the LibDock module of Discovery Studio 2016 software to evaluate the compound-target interaction

and network characteristics were analyzed.

Result:

A total of 37 compounds in Canhuang tablets had strong interaction on 14 targets

such as pregnane receptor(PXR)

constitutive androstane receptor(CAR)

farnesoid X receptor(FXR)

et al.These targets played an important role in the treatment of jaundice by regulating bilirubin metabolism

regulating bile acid synthesis and transport

inhibiting immune and inflammatory response

and affecting the formation of collagen in the liver.The compound-target network analysis found that moupinamide

canadine

quercetin

demethoxycurcumin

obacunone

curcumin

corchoroside A

berlambine

alnustone

naringenin were the possible main active compounds of Canhuang tablets

which could interact with more than 7 targets.

Conclusion:

Molecular docking reveals the possible active compounds and the mechanism of treatment of jaundice with Canhuang tablets

and which is conducive to improvement of quality control standard of this preparation and study of its mechanism for jaundice.

关键词

Keywords

references

洪嘉禾．实用中医肝病学 [M]．上海：上海中医药大学出版社， 1993 ： 1 - 134 .

吴孟超，李梦东．实用肝病学 [M]．北京：人民卫生出版社， 2011 ： 764 .

Pollock G , Minuk G Y . Diagnostic considerations for cholestatic liver disease [J]. J Gastroenterol Hepatol , 2017 , 7 ( 32 ): 1303 - 1309 .

ZHAO Q , YANG R , WANG J , et al . PPAR α activation protects against cholestatic liver injury [J]. Sci Rep , 2017 , doi: 10.1038/s41598-017-10524-6 http://doi.org/10.1038/s41598-017-10524-6 .

周光德，赵景民．不同病因致肝纤维化/肝硬化的病理特点 [J]. 临床肝胆病杂志， 2016 , 32 ( 6 ): 1086 - 1091 .

吉日木巴图，张诗龙，范娜，等．基于超微粉碎工艺的残黄片质量稳定性提升 [J]. 中国实验方剂学杂志， 2018 , 24 ( 12 ): 9 - 13 .

BAI J X , HAN J , CHEN H G , et al . Daily administration times of Canhuang tablet based on a pharmacodynamic/pharmacokinetic model in jaundiced rats [J]. J Tradit Chin Med , 2015 , 35 ( 1 ): 84 - 89 .

陈红鸽，韩晋，袁海龙，等．微粉化增溶技术在残黄片工艺中的应用 [J]. 中国实验方剂学杂志， 2013 , 19 ( 13 ): 14 - 17 .

张诗龙，张木子荷，凌海慧，等．残黄片对 α -奈异硫氰酸酯致大鼠黄疸模型的退黄作用 [J]. 解放军药学学报， 2017 , 33 ( 1 ): 65 - 67 .

张诗龙，韩晋，刘峰群，等．残黄片质量标准的研究 [J]. 解放军药学学报， 2011 , 27 ( 6 ): 506 - 508 .

宋向岗．基于分子对接技术探讨中药川芎治疗脑缺血的物质基础及分子作用机制 [D]．广州：广东药学院， 2015 .

Kakizaki S , Takizawa D , Tojima H , et al . Xenobiotic-sensing nuclear receptors CAR and PXR as drug targets in cholestatic liver disease [J]. Curr Drug Targets , 2009 , 10 ( 11 ): 1156 - 1163 .

Tolson A H , WANG H B . Regulation of drug-metabolizing enzymes by xenobiotic receptors: PXR and CAR [J]. Adv Drug Deliver Rev , 2010 , 62 ( 13 ): 1238 - 1249 .

Forman B M , Goode E , CHEN J , et al . Identification of a nuclear receptor that is activated by farnesol metabolites [J]. Cell , 1995 , 81 ( 5 ): 687 - 693 .

YAN J Y , AI G , ZHANG X J , et al . Investigations of the total flavonoids extracted from flowers of Abelmoschus manihot (L.) Medic against α -naphthylisothiocyanate induced cholestatic liver injury in rats [J]. J Ethnopharmacol , 2015 , 172 : 202 - 213 .

李顺来，王新磊，杜洪光．一类来氟米特类似物二氢乳清酸脱氢酶抑制剂作用模式的理论研究 [J]. 计算机与应用化学， 2011 , 28 ( 3 ): 325 - 328 .

王广征，王蓓，刘淑云．复方甘草酸苷治疗慢性乙型肝炎肝硬化疗效和对一氧化氮的影响 [J]. 中国医院药学杂志， 2012 , 32 ( 1 ): 43 - 45 .

Palanisamy A P , CHENG G , Sutter A G , et al . Adenovirus-mediated eNOS expression augments liver injury after ischemia/reperfusion in mice [J]. PLoS One , 2014 , 9 ( 3 ): e93304 .

Geller D A , Billiar T R , Hatakeyama K , et al . GTP cyclohydrolase I is coinduced in hepatocytes stimulated to produce nitric oxide [J]. Biochem Biophys Res Commun , 2000 , 276 ( 2 ): 633 - 641 .

Bogdan C , Werner E , Stenger S , et al . 2, 4-Diamino-6-hydroxypyrimidine, an inhibitor of tetrahydrobiopterin synthesis, down-regulates the expression of inos protein and messenger rna in primary murine macrophages [J]. FEBS Lett , 1995 , 363 ( 1/2 ): 69 - 74 .

吕月涛，刘江伟，冯德元，等．环氧化酶-2与肝损伤 [J]. 中国现代普通外科进展， 2007 , 10 ( 4 ): 341 - 343 .

Chung M Y , Mah E , Masterjohn C , et al . Green tea lowers hepatic COX-2 and prostaglandin E 2 in rats with dietary fat induced nonalcoholic steatohepatitis [J]. J Med Food , 2015 , 18 ( 6 ): 648 - 655 .

Nichols J C , Bronk S F , Mellgren R L , et al . Inhibition of nonlysosomal calcium-dependent proteolysis by glycine during anoxic injury of rat hepatocytes [J]. Gastroenterology , 1994 , 106 ( 1 ): 168 - 176 .

Ikejima K , QU W , Stachlewitz R F , et al . Kupffer cells contain a glycine gated chloride channel [J]. Am J Physiol , 1997 , 272 ( 6Pt1 ): G1581 - G1586 .

吴黎艳，陈芝芸，严茂祥，等．三七对酒精性肝病大鼠肝组织CYP2E1表达的影响 [J]. 中华中医药杂志， 2011 , 26 ( 6 ): 1395 - 1398 .

李校天，尹燕，郭永泽，等． 1,25(OH) 2 D 3 干预IL-17及巨噬细胞炎性蛋白3 α 表达抑制大鼠肝纤维化形成的作用机制 [J]. 临床肝胆病杂志， 2016 , 32 ( 12 ): 2331 - 2336 .

何怡．酪氨酸激酶抑制剂IRESSA(易瑞莎)在肝细胞性肝癌靶向治疗中作用的研究 [D]．重庆：第三军医大学， 2006 .

刘蔚． Abl酪氨酸激酶抑制剂对小鼠梗阻性肾病肾间质纤维化的影响及机制研究 [D]．武汉：华中科技大学， 2007 .

徐士勋，周燊，绪扩，等．鳖甲水提物和醇提物对单胺氧化酶活性影响的研究 [J]. 中国实验方剂学杂志， 2014 , 20 ( 1 ): 139 - 142 .

李广明，周凤蕊，刘俊华，等．六味五灵片治疗乙型肝炎肝纤维化42例 [J]. 中国实验方剂学杂志， 2013 , 19 ( 21 ): 276 - 279 .

RAO S N , Head M S , Kulkarni A , et al . Validation studies of the site-directed docking program LibDock [J]. J Chem Inf Model , 2007 , 47 ( 6 ): 2159 - 2171 .

平键，陈红云，周扬，等．毛蕊异黄酮上调过氧化物酶体增殖因子活化受体 γ 抑制大鼠肝星状细胞活化的研究 [J]. 中国中药杂志， 2015 , 40 ( 12 ): 2383 - 2388 .

Renga B , Mencarelli A , Migliorati M , et al . SHP-dependent and-independent induction of peroxisome proliferator activated receptor γ by the bile acid sensor farnesoid X receptor counter regulates the pro-inflammatory phenotype of liver myofibroblasts [J]. Inflamm Res , 2011 , 60 ( 6 ): 577 - 587 .

WANG Y D , CHEN W D , WANG M , et al . Farnesoid X receptor antagonizes nuclear factor κ B in hepatic inflammatory response [J]. Hepatology , 2008 , 48 ( 5 ): 1632 - 1643 .

JIANG Y Y , YU L L , WANG M H . N - trans -feruloyltyramine inhibits LPS-induced NO and PGE 2 production in RAW 264.7 macrophages: involvement of AP-1 and MAP kinase signalling pathways [J]. Chem Biol Interact , 2015 , 235 : 56 - 62 .

Pietra D , Borghini A , Bianucci A M . In vitro studies of antifibrotic and cytoprotective effects elicited by proto-berberine alkaloids in human dermal fibroblasts [J]. Pharmacol Rep , 2015 , 67 ( 6 ): 1081 - 1089 .

张洋．纳米脂质体槲皮素对肝损伤大鼠保肝作用的研究 [D]．长沙：中南大学， 2012 .

杜志云，徐学涛，潘文龙，等．姜黄素类化合物及姜黄素衍生物对酪氨酸酶抑制作用的研究 [J]. 日用化学工业， 2008 , 38 ( 3 ): 172 - 175 .

Somchit M , Changtam C , Kimseng R , et al . Demethoxycurcumin from curcuma longa rhizome suppresses iNOS induction in an in vitro inflamed human intestinal mucosa model [J]. Asian Pac J Cancer Prev , 2014 , 15 ( 4 ): 1807 - 1810 .

GAO Y , HOU R , LIU F , et al . Obacunone causes sustained expression of MKP-1 thus inactivating p38 MAPK to suppress pro-inflammatory mediators through intracellular MIF [J]. J Cell Biochem , 2018 , 119 ( 1 ): 837 - 849 .

李香丹，刘兰，李国鑫，等．姜黄素对阻塞性黄疸模型大鼠肝损伤的保护作用及其机制 [J]. 延边大学医学学报， 2014 , 37 ( 1 ): 15 - 17 .

潘海华，曹宇，胡少洋，等．柚皮素- β -环糊精包合物对对乙酰氨基酚致小鼠急性肝损伤的保护作用 [J]. 湖北科技学院学报：医学版， 2018 , 32 ( 1 ): 1 - 4,6 .

国家药典编委会．中华人民共和国药典．一部 [M]．北京：中国医药科技出版社， 2015 ： 107 - 108 .

赵丽琴，肖军海，李松．分子对接在基于结构药物设计中的应用 [J]. 生物物理学报， 2002 , 18 ( 3 ): 263 - 270 .

李经纬，余瀛鳌，蔡景峰，等．中医大辞典 [M]．北京：人民卫生出版社， 1995 ： 138 .

葛宝田．青矾散治疗黄疸型传染性肝炎 [J]. 山东医刊， 1963 , 7 ( 4 ): 15 .

陈道权．黛矾散治癒传染性黄疸型肝炎 [J]. 江苏中医， 1964 , 8 ( 7 ): 41 .

许佳平，王思印．黛矾胶囊治疗肝炎后高胆红素血症34例 [J]. 中医杂志， 2002 , 43 ( 2 ): 129 .

汪洋，徐军弢，马丽君．青矾片治疗急性传染性肝炎的药理作用探析 [J]. 药学实践杂志， 1995 , 13 ( 6 ): 329 - 330 .

程良斌，赵友云，汪晖，等．黛矾散对雌激素诱导的大鼠肝内胆汁淤积的影响 [J]. 临床肝胆病杂志， 2003 , 19 ( 6 ): 370 - 371 .

李建平，刘彦生，李聪，等．青矾散保肝利胆作用的药理研究 [J]. 吉林中医药， 2006 , 26 ( 4 ): 57 - 58 .

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