title: Drug discovery of neurodegenerative disease through network pharmacology approach in herbs.
abstract: Neurodegenerative diseases, referring to as the progressive loss of structure and function of neurons, constitute one of the major challenges of modern medicine. Traditional Chinese herbs have been used as a major preventive and therapeutic strategy against disease for thousands years. The numerous species of medicinal herbs and Traditional Chinese Medicine (TCM) compound formulas in nervous system disease therapy make it a large chemical resource library for drug discovery. In this work, we collected 7362 kinds of herbs and 58,147 Traditional Chinese medicinal compounds (Tcmcs). The predicted active compounds in herbs have good oral bioavailability and central nervous system (CNS) permeability. The molecular docking and network analysis were employed to analyze the effects of herbs on neurodegenerative diseases. In order to evaluate the predicted efficacy of herbs, automated text mining was utilized to exhaustively search in PubMed by some related keywords. After that, receiver operator characteristic (ROC) curves was used to estimate the accuracy of predictions. Our study suggested that most herbs were distributed in family of Asteraceae, Fabaceae, Lamiaceae and Apocynaceae. The predictive model yielded good sensitivity and specificity with the AUC values above 0.800. At last, 504 kinds of herbs were obtained by using the optimal cutoff values in ROC curves. These 504 herbs would be the most potential herb resources for neurodegenerative diseases treatment. This study would give us an opportunity to use these herbs as a chemical resource library for drug discovery of anti-neurodegenerative disease.
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Zhipeng
authors.initials: Z
authors.lastname: Ke
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Xinzhuang
authors.initials: X
authors.lastname: Zhang
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Zeyu
authors.initials: Z
authors.lastname: Cao
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Yue
authors.initials: Y
authors.lastname: Ding
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: 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: Tuanjie
authors.initials: T
authors.lastname: Wang
authors.affiliation: National Key Laboratory of Pharmaceutical New Technology for Chinese Medicine, Kanion Pharmaceutical Corporation, Lianyungang, China.
authors.forename: Chenfeng
authors.initials: C
authors.lastname: Zhang
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: Zhenzhong
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. 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: D055808:Drug Discovery; D004365:Drugs, Chinese Herbal / Q000627:therapeutic use*; D006801:Humans; D008516:Medicine, Chinese Traditional; D008962:Models, Theoretical; D019636:Neurodegenerative Diseases / Q000188:drug therapy*; D010802:Phylogeny; D008517:Phytotherapy; D012372:ROC Curve; D015203:Reproducibility of Results
chemical_list: D004365:Drugs, Chinese Herbal
keywords: Drug discovery; Network pharmacology; Neurodegenerative diseases; Virtual screening