title: Traditional Chinese herbs as chemical resource library for drug discovery of anti-infective and anti-inflammatory.
abstract: BACKGROUND
  Infection is a major group of diseases which caused significant mortality and morbidity worldwide. Traditional Chinese herbs have been used to treat infective diseases for thousands years. The numerous clinical practices in disease therapy make it a large chemical resource library for drug discovery.
  
  
  METHODS
  In this study, we collected 1156 kinds of herbs and 22,172 traditional Chinese medicinal compounds (Tcmcs). The chemical informatics and network pharmacology were employed to analyze the anti-infective effects of herbs and Tcmcs. In order to evaluate the drug likeness of Tcmcs, the molecular descriptors of Tcmcs and FDA-approved drugs were calculated and the chemical space was constructed on the basis of principal component analysis in the eight descriptors. On purpose to estimate the effects of Tcmcs to the targets of FDA-approved anti-infective or anti-inflammatory drugs, the molecular docking was employed. After that, docking score weighted predictive models were used to predict the anti-infective or anti-inflammatory efficacy of herbs.
  
  
  RESULTS
  The distribution of herbs in the phylogenetic tree showed that most herbs were distributed in family of Asteraceae, Fabaceae and Lamiaceae. Tcmcs were well coincide with drugs in chemical space, which indicated that most Tcmcs had good drug-likeness. The predictive models obtained good specificity and sensitivity with the AUC values above 0.8. At last, 389 kinds of herbs were obtained which were distributed in 100 families, by using the optimal cutoff values in ROC curves. These 389 herbs were widely used in China for treatment of infection and inflammation.
  
  
  CONCLUSIONS
  Traditional Chinese herbs have a considerable number of drug-like natural products and predicted activities to the targets of approved drugs, which would give us an opportunity to use these herbs as a chemical resource library for drug discovery of anti-infective and anti-inflammatory.
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Weixian
authors.initials: W
authors.lastname: Ding
authors.affiliation: Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
authors.forename: Jiangyong
authors.initials: J
authors.lastname: Gu
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Liang
authors.initials: L
authors.lastname: Cao
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Na
authors.initials: N
authors.lastname: Li
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Gang
authors.initials: G
authors.lastname: Ding
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Zhengzhong
authors.initials: Z
authors.lastname: Wang
authors.affiliation: Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
authors.forename: Lirong
authors.initials: L
authors.lastname: Chen
authors.affiliation: Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing, China. Electronic address: xiaojxu@pku.edu.cn.
authors.forename: Xiaojie
authors.initials: X
authors.lastname: Xu
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China. Electronic address: xw_kanion@163.com.
authors.forename: Wei
authors.initials: W
authors.lastname: Xiao
mesh_terms: D000890:Anti-Infective Agents / Q000302:isolation & purification / Q000494:pharmacology*; D000893:Anti-Inflammatory Agents / Q000302:isolation & purification / Q000494:pharmacology*; D001688:Biological Products; D002681:China; D055808:Drug Discovery / Q000379:methods; D004365:Drugs, Chinese Herbal / Q000737:chemistry / Q000494:pharmacology*; D020834:Ethnopharmacology; D006801:Humans; D008516:Medicine, Chinese Traditional / Q000379:methods*; D008962:Models, Theoretical; D062105:Molecular Docking Simulation; D010946:Plants, Medicinal / Q000737:chemistry; D025341:Principal Component Analysis; D012680:Sensitivity and Specificity
chemical_list: D000890:Anti-Infective Agents; D000893:Anti-Inflammatory Agents; D001688:Biological Products; D004365:Drugs, Chinese Herbal
keywords: Anti-infection; Anti-inflammatory; Chemical informatics; Network pharmacology; Traditional Chinese herb