HIM-herbal ingredients in-vivo metabolism database

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• 作者：Hong Kang (1)
  Kailin Tang (1) (2)
  Qi Liu (1)
  Yi Sun (1)
  Qi Huang (1)
  Ruixin Zhu (1)
  Jun Gao (1) (3)
  Duanfeng Zhang (1)
  Chenggang Huang (4)
  Zhiwei Cao (1) (2)
  
• 关键词：TCM ; In vivo ; Metabolism ; Metabolite ; Biotransformation ; Structure search
• 刊名：Journal of Cheminformatics
• 出版年：2013
• 出版时间：December 2013
• 年：2013
• 卷：5
• 期：1
• 全文大小：878 KB
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• 作者单位：Hong Kang (1)
  Kailin Tang (1) (2)
  Qi Liu (1)
  Yi Sun (1)
  Qi Huang (1)
  Ruixin Zhu (1)
  Jun Gao (1) (3)
  Duanfeng Zhang (1)
  Chenggang Huang (4)
  Zhiwei Cao (1) (2)
  
  1. School of Life Sciences and Technology, Tongji University, Shanghai, 200092, China
  2. Shanghai Center for Bioinformation and Technology, 1278 Keyuan Road, Shanghai, 201203, China
  3. College of Information Engineering, Shanghai Maritime University, Shanghai, 201306, China
  4. Shanghai Institute of Materia Medica, Shanghai Institute for Biological Science, Chinese Academy of Sciences, Shanghai, 201203, China
  
• ISSN：1758-2946

文摘

Background Herbal medicine has long been viewed as a valuable asset for potential new drug discovery and herbal ingredients-metabolites, especially the in vivo metabolites were often found to gain better pharmacological, pharmacokinetic and even better safety profiles compared to their parent compounds. However, these herbal metabolite information is still scattered and waiting to be collected. Description HIM database manually collected so far the most comprehensive available in-vivo metabolism information for herbal active ingredients, as well as their corresponding bioactivity, organs and/or tissues distribution, toxicity, ADME and the clinical research profile. Currently HIM contains 361 ingredients and 1104 corresponding in-vivo metabolites from 673 reputable herbs. Tools of structural similarity, substructure search and Lipinski’s Rule of Five are also provided. Various links were made to PubChem, PubMed, TCM-ID (Traditional Chinese Medicine Information database) and HIT (Herbal ingredients-targets databases). Conclusions A curated database HIM is set up for the in vivo metabolites information of the active ingredients for Chinese herbs, together with their corresponding bioactivity, toxicity and ADME profile. HIM is freely accessible to academic researchers at http://www.bioinformatics.org.cn/.