Material Basis of Xuanfei Huazhuo Prescription in Treatment of COVID-19 by Multi-target Molecular Docking
10.13422/j.cnki.syfjx.20201702
- VernacularTitle:基于多靶点分子对接初探宣肺化浊方治疗新型冠状病毒肺炎的物质基础
- Author:
Cai-qin FENG
1
;
Zhi-ming ZHANG
1
;
Yue-mei ZHANG
2
;
Yan-ru WANG
3
;
Wen-xing YONG
1
;
An-ning TAI
3
;
Dan-gui LI
3
;
Xiao-jie JIN
3
;
Yong-qi LIU
1
Author Information
1. Affiliated Hospital of Gansu University of Chinese Medicine,Lanzhou 730000,China
2. The First Hospital of Lanzhou University,Lanzhou 730000,China
3. Dunhuang Key Laboratory of Medicine and Transformation under Ministry of Education,Gansu Provincial Key Laboratory for Molecular Medicine of Major Diseases and Prevention and Treatment with Traditional Chinese Medicine for Colleges and Universities,Gansu University of Chinese Medicine,Lanzhou 730000,China,China
- Publication Type:Research Article
- Keywords:
coronavirus disease-2019 (COVID-19);
Xuanfei Huazhuo prescription;
angiotension converting enzyme 2 (ACE2);
interleukin-6R （IL-6R）;
molecular docking
- From:
Chinese Journal of Experimental Traditional Medical Formulae
2020;26(16):32-39
- CountryChina
- Language:Chinese
-
Abstract:
Objective:Structure-based angiotension converting enzyme 2 (ACE2) and interleukin-6R (IL-6R) were taken as the target proteins to in the investigation of the material basis of Xuanfei Huazhuo prescription in the treatment of coronavirus disease-2019 (COVID-19) by molecular docking. Method:The compounds in Xuanfei Huazhuo prescription were retrieved through TCMSP. Structure-based ACE2 and IL-6R were taken as the target proteins to screen out the compounds with a better activity by molecular docking, and analyze structural properties of these compounds. Furthermore, the potential molecular mechanism of Xuanfei Huazhuo prescription in the treatment of COVID-19 was analyzed by target reverse prediction. Result:There were 312 potentially active compounds in Xuanfei Huazhuo prescription, including 75 highly active compounds and 15 highly active compounds for ACE2. There were 100 eligible active compounds and 3 highly active compounds for IL-6R, most of which belong to flavonoids. The herb-component-target network included 10 herbs, 126 compounds and 130 targets. String analysis showed that PIK3R1, SRC, AKT1, AR and EGFR might be the key targets of Xuanfei Huazhuo prescription. Conclusion:Based on the virtual screening of multi-target molecular docking, the anti-virus and anti-inflammatory material basis of Xuanfei Huazhuo prescription was preliminarily obtained. At the same time, based on the reverse prediction and analysis, potential targets and molecular mechanism of the recipe in the treatment of COVID-19 were explored, so as to provide clues for the multi-angle mining of Xuanfei Huazhuo prescription and its relevant prescriptions and the modernization development of monomer components.
