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Novel Compound-Target Interactions Prediction for the Herbal Formula Hua-Yu-Qiang-Shen-Tong-Bi-Fang
Zihao Wang1; Hui-Heng Lin1; Kegang Linghu1; Huang, Run-Yue2,3; Guangyao Li1; Huali Zuo1; Yu Hua1; Ging Chan1; Yuanjia Hu1
2019
Source PublicationCHEMICAL & PHARMACEUTICAL BULLETIN
ISSN0009-2363
Volume67Issue:8Pages:778-785
Abstract

Herbal formulae have a long history in clinical medicine in Asia. While the complexity of the formulae leads to the complex compound-target interactions and the resultant multi-target therapeutic effects, it is difficult to elucidate the molecular/therapeutic mechanism of action for the many formulae. For example, the Hua-Yu-Qiang-Shen-Tong-Bi-Fang (TBF), an herbal formula of Chinese medicine, has been used for treating rheumatoid arthritis. However, the target information of a great number of compounds from the TBF formula is missing. In this study, we predicted the targets of the compounds from the TBF formula via network analysis and in silico computing. Initially, the information of the phytochemicals contained in the plants of the herbal formula was collected, and subsequently computed to their corresponding fingerprints for the sake of structural similarity calculation. Then a compound structural similarity network infused with available target information was constructed. Five local similarity indices were used and compared for their performance on predicting the potential new targets of the compounds. Finally, the Preferential Attachment Index was selected for it having an area under curve (AUC) of 0.886, which outperforms the other four algorithms in predicting the compound-target interactions. This method could provide a promising direction for identifying the compound-target interactions of herbal formulae in silico.

KeywordIn-silico Target Identification Herbal Formula Hua-yu-qiang-shen-tong-bi-fang Natural Product Network Link Prediction
DOI10.1248/cpb.c18-00808
Indexed BySSCI
Language英语
WOS Research AreaPharmacology & Pharmacy ; Chemistry
WOS SubjectChemistry, Medicinal ; Chemistry, Multidisciplinary ; Pharmacology & Pharmacy
WOS IDWOS:000478859100004
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Document TypeJournal article
CollectionInstitute of Chinese Medical Sciences
Corresponding AuthorGing Chan
Affiliation1.State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau; Macao SAR, China
2.The Second Clinical College, Guangzhou University of Chinese Medicine, Guangdong Provincial Hospital of Chinese Medicine; Guangzhou 510120, China
3.Guangdong Provincial Key Laboratory of Clinical Research on Traditional Chinese Medicine Syndrome; Guangzhou 510120
First Author AffilicationInstitute of Chinese Medical Sciences
Corresponding Author AffilicationInstitute of Chinese Medical Sciences
Recommended Citation
GB/T 7714
Zihao Wang,Hui-Heng Lin,Kegang Linghu,et al. Novel Compound-Target Interactions Prediction for the Herbal Formula Hua-Yu-Qiang-Shen-Tong-Bi-Fang[J]. CHEMICAL & PHARMACEUTICAL BULLETIN,2019,67(8):778-785.
APA Zihao Wang.,Hui-Heng Lin.,Kegang Linghu.,Huang, Run-Yue.,Guangyao Li.,...&Yuanjia Hu.(2019).Novel Compound-Target Interactions Prediction for the Herbal Formula Hua-Yu-Qiang-Shen-Tong-Bi-Fang.CHEMICAL & PHARMACEUTICAL BULLETIN,67(8),778-785.
MLA Zihao Wang,et al."Novel Compound-Target Interactions Prediction for the Herbal Formula Hua-Yu-Qiang-Shen-Tong-Bi-Fang".CHEMICAL & PHARMACEUTICAL BULLETIN 67.8(2019):778-785.
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