In Silico System Pharmacology for the Potential Bioactive Ingredients Contained in Xingnaojing Injection () and Its Material Basis for Sepsis Treatment.
10.1007/s11655-017-2421-0
- Author:
Shi-Tang MA
1
;
Cheng-Tao FENG
2
;
You-Xi XIONG
1
;
Xiao-Lin ZHANG
1
;
Cheng-Gui MIAO
1
;
Hao YU
1
Author Information
1. Food and Drug College, Anhui Science and Technology University, Fengyang, Anhui Province, 233100, China.
2. College of Chemical Engineering, Anhui University of Science and Technology, Huainan, Anhui Province, 232001, China. fengct@mail.ustc.edu.cn.
- Publication Type:Journal Article
- Keywords:
Xingnaojing Injection;
in silico system pharmacology;
network pharmacology;
sepsis targets
- MeSH:
Arachidonate 5-Lipoxygenase;
metabolism;
Computer Simulation;
Drug Evaluation, Preclinical;
Drugs, Chinese Herbal;
chemistry;
pharmacology;
therapeutic use;
Humans;
Injections;
Phytochemicals;
therapeutic use;
Receptor, Adenosine A2A;
metabolism;
Reproducibility of Results;
Sepsis;
drug therapy;
metabolism
- From:
Chinese journal of integrative medicine
2018;24(12):944-949
- CountryChina
- Language:English
-
Abstract:
OBJECTIVE:To elucidate the action mechanism of Xingnaojing Injection (, XNJI) for sepsis, and to target screen the potential bioactive ingredients.
METHODS:An integrated protocol that combines in silico target screen (molecular docking) and database mapping was employed to find the potential inhibitors from XNJI for the sepsis-related targets and to establish the compound-target (C-T) interaction network. The XNJI's bioactive components database was investigated and the sepsis-associated targets were comprehensively constructed; the 3D structure of adenosine receptor A2a and 5-lipoxygenase proteins were established and evaluated with homology modeling method; system network pharmacology for sepsis treatment was studied between the bioactive ingredients and the sepsis targets using computational biology methods to distinguish inhibitors from non inhibitors for the selected sepsis-related targets and C-T network construction.
RESULTS:Multiple bioactive compounds in the XNJI were found to interact with multiple sepsis targets. The 32 bioactive ingredients were generated from XNJI in pharmacological system, and 21 potential targets were predicted to the sepsis disease; the biological activities for some potential inhibitors had been experimentally confirmed, highlighting the reliability of in silico target screen. Further integrated C-T network showed that these bioactive components together probably display synergistic action for sepsis treatment.
CONCLUSIONS:The uncovered mechanism may offer a superior insight for understanding the theory of the Chinese herbal medicine for combating sepsis. Moreover, the potential inhibitors for the sepsis-related targets may provide a good source to find new lead compounds against sepsis disease.
