A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in component-based Chinese medicine

被引：179
作者：
Jiao, Xinyi [1 ]
Jin, Xin [2 ]
Ma, Yuanyuan [1 ]
Yang, Yang [1 ]
Li, Jinjing [1 ]
Liang, Liuyi [1 ]
Liu, Rui [1 ,3 ]
Li, Zheng [1 ,3 ]
机构：
[1] Tianjin Univ Tradit Chinese Med, Coll Pharmaceut Engn Tradit Chinese Med, 10 Poyang Lake Rd, Tianjin 301617, Peoples R China
[2] Logist Univ Peoples Armed Police, Mil Med Sect, 1 Huizhihuan Rd, Tianjin 300309, Peoples R China
[3] Tianjin Univ Tradit Chinese Med, State Key Lab Component Based Chinese Med, 10 Poyang Lake Rd, Tianjin 301617, Peoples R China
来源：
COMPUTATIONAL BIOLOGY AND CHEMISTRY | 2021年 / 90卷
关键词：
Molecular docking; Network pharmacology; Bioactive constituents; Mechanisms of action; Component-based Chinese medicine; THERAPEUTIC TARGETS; WESTERN MEDICINE; FORMULA; CANCER; HERBS; MODERNIZATION; COMPATIBILITY; METABOLOMICS; DISCOVERY; DECOCTION;
D O I：
10.1016/j.compbiolchem.2020.107402
中图分类号：
Q [生物科学];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
Traditional Chinese medicine (TCM) has been used for more than 2000 years in China. TCM has received wide attention recently due to its unique charm. At the same time, its main obstacles have attracted wide attention, including vagueness of drug composition and treatment mechanism. With the development of virtual screening technology, more and more Chinese medicine compounds have been studied to discover the potential active components and mechanisms of action. Molecular docking is a computer technology based on structural design. Network pharmacology establishes powerful and comprehensive databases to understand the relationship between TCM and disease network. In this review, emergent uses and applications of two techniques and further superiorities of the two techniques when embarked to boil down into a tidy system were illustrated. A combination of the two provides a theoretical basis and technical support for the construction of modern TCM based on the compatibility of components and accelerates the realization of two basic elements as well, including the clearness of the pharmacodynamic substances and explanation of the effect of TCM.
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页数：8
相关论文
共 132 条
[1]   DOCK 6: Impact of New Features and Current Docking Performance [J].
Allen, William J. ;
Balius, Trent E. ;
Mukherjee, Sudipto ;
Brozell, Scott R. ;
Moustakas, Demetri T. ;
Lang, P. Therese ;
Case, David A. ;
Kuntz, Irwin D. ;
Rizzo, Robert C. .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 36 (15) :1132-1156
[2]   Potential Breast Anticancer Drug Targets Revealed by Differential Gene Regulatory Network Analysis and Molecular Docking: Neoadjuvant Docetaxel Drug as a Case Study [J].
Aloraini, Adel ;
ElSawy, Karim M. .
CANCER INFORMATICS, 2018, 17
[3]   VSpipe, an Integrated Resource for Virtual Screening and Hit Selection: Applications to Protein Tyrosine Phospahatase Inhibition [J].
Alvarez-Carretero, Sandra ;
Pavlopoulou, Niki ;
Adams, James ;
Gilsenan, Jane ;
Tabernero, Lydia .
MOLECULES, 2018, 23 (02)
[4]  
[Anonymous], 2016, BIOMED RES INT
[5]  
[Anonymous], 2020, CDC
[6]   Honokiol for cancer therapeutics: A traditional medicine that can modulate multiple oncogenic targets [J].
Banik, Kishore ;
Ranaware, Abhishek Manoj ;
Deshpande, Vishwas ;
Nalawade, Savita Pravin ;
Padmavathi, Ganesan ;
Bordoloi, Devivasha ;
Sailo, Bethsebie Lalduhsaki ;
Shanmugam, Muthu K. ;
Fan, Lu ;
Arfuso, Frank ;
Sethi, Gautam ;
Kunnumakkar, Ajaikumar B. .
PHARMACOLOGICAL RESEARCH, 2019, 144 :192-209
[7]   Methylglyoxal - An emerging biomarker for diabetes mellitus diagnosis and its detection methods [J].
Bhat, Lakshmishri Ramachandra ;
Vedantham, Srinivasan ;
Krishnan, Uma Maheswari ;
Rayappan, John Bosco Balaguru .
BIOSENSORS & BIOELECTRONICS, 2019, 133 :107-124
[8]   Investigate the mechanisms of Chinese medicine Fuzhengkangai towards EGFR mutation-positive lung adenocarcinomas by network pharmacology [J].
Bing, Zhitong ;
Cheng, Zhiyuan ;
Shi, Danfeng ;
Liu, Xinkui ;
Tian, Jinhui ;
Yao, Xiaojun ;
Zhang, Jingyun ;
Wang, Yongfeng ;
Yang, Kehu .
BMC COMPLEMENTARY AND ALTERNATIVE MEDICINE, 2018, 18
[9]   Network-based Approaches in Pharmacology [J].
Boezio, Baptiste ;
Audouze, Karine ;
Ducrot, Pierre ;
Taboureau, Olivier .
MOLECULAR INFORMATICS, 2017, 36 (10)
[10]   Yinchenhao decoction suppresses rat liver fibrosis involved in an apoptosis regulation mechanism based on network pharmacology and transcriptomic analysis [J].
Cai, Fei-Fei ;
Bian, Yan-Qin ;
Wu, Rong ;
Sun, Yang ;
Chen, Xiao-Le ;
Yang, Meng-Die ;
Zhang, Qian-ru ;
Hu, Yuanjia ;
Sun, Ming-Yu ;
Su, Shi-Bing .
BIOMEDICINE & PHARMACOTHERAPY, 2019, 114
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