Discussion on Therapeutic Mechanism of Canhuang Tablets for Jaundice with Molecular Docking
10.13422/j.cnki.syfjx.20182410
- VernacularTitle: 基于分子对接技术探讨残黄片退黄作用机制
- Author:
Ba-tu JIRIMU
1
;
Na FAN
2
;
Rui WANG
3
;
Ying NIU
2
;
Xiao-yang WANG
2
;
Jin HAN
1
Author Information
1. School of Pharmacy, Jiangxi University of Traditional Chinese Medicine, Nanchang 330004, China
2. 302 Military Hospital of China, Beijing 100039, China
3. Institute of Materia Medica, Chinese Academy of Medical Sciences, Beijing 100050, China
- Publication Type:Research Article
- Keywords:
Canhuang tablets;
jaundice;
cholestasis;
molecular docking;
compounds;
targets;
network pharmacology
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2019;25(10):154-161
- CountryChina
- Language:Chinese
-
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.
