System-level multi-target drug discovery from natural products with applications to cardiovascular diseases

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• 作者：Chunli Zheng (1)
  Jinan Wang (1)
  Jianling Liu (2)
  Mengjie Pei (2)
  Chao Huang (1)
  Yonghua Wang (1)
  
• 关键词：Systems pharmacology ; Multi ; target drugs ; Cardiovascular diseases ; Natural products ; Polypharmacology
• 刊名：Molecular Diversity
• 出版年：2014
• 出版时间：August 2014
• 年：2014
• 卷：18
• 期：3
• 页码：621-635
• 全文大小：4,612 KB
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• 作者单位：Chunli Zheng (1)
  Jinan Wang (1)
  Jianling Liu (2)
  Mengjie Pei (2)
  Chao Huang (1)
  Yonghua Wang (1)
  
  1. Center of Bioinformatics, College of Life Science, Northwest A&F University, Yangling, Shaanxi, China
  2. College of Life Science, Northwest University, Xi’an, Shaanxi, China
  
• ISSN：1573-501X

文摘

The term systems pharmacology describes a field of study that uses computational and experimental approaches to broaden the view of drug actions rooted in molecular interactions and advance the process of drug discovery. The aim of this work is to stick out the role that the systems pharmacology plays across the multi-target drug discovery from natural products for cardiovascular diseases (CVDs). Firstly, based on network pharmacology methods, we reconstructed the drug–target and target–target networks to determine the putative protein target set of multi-target drugs for CVDs treatment. Secondly, we reintegrated a compound dataset of natural products and then obtained a multi-target compounds subset by virtual-screening process. Thirdly, a drug-likeness evaluation was applied to find the ADME-favorable compounds in this subset. Finally, we conducted in vitro experiments to evaluate the reliability of the selected chemicals and targets. We found that four of the five randomly selected natural molecules can effectively act on the target set for CVDs, indicating the reasonability of our systems-based method. This strategy may serve as a new model for multi-target drug discovery of complex diseases.