Pathway Pattern-based prediction of active drug components and gene targets from H1N1 influenza's treatment with maxingshigan-yinqiaosan formula.
Traditional Chinese Medicine (TCM) remedies are composed of different chemical compounds. To understand the underlying pharmacological basis, we need to explore the active components, which function systematically against multiple gene targets to exert efficacy. Predicting active component-gene target interactions could help us decipher the mechanism of action of TCM. Here, we introduce a Pathway Pattern-based method to prioritize the 153 candidate compounds and 7895 associated genes using the extracted Pathway Pattern, which is made up of groups of pathways. The gene prioritization result is compared to previous literature findings to demonstrate the top ranked genes' roles in the pathogenesis of H1N1 influenza. Further, molecular docking is utilized to validate compounds' effects through docking compounds into drug targets of oseltamivir. After setting thresholds, 16 active components, 29 gene targets and 162 active component-gene target interactions are finally identified to elucidate the pharmacology of maxingshigan-yinqiaosan formula. This novel strategy is expected to serve as a springboard for the efforts to standardize and modernize TCM.
Institute of Automation, Chinese Academy of Sciences, Beijing 100190, China.
Wen
W
Dai
Jianxin
J
Chen
Peng
P
Lu
Yibo
Y
Gao
Lin
L
Chen
Xi
X
Liu
Jianglong
J
Song
Haiyu
H
Xu
Di
D
Chen
Yiping
Y
Yang
Hongjun
H
Yang
Luqi
L
Huang
D000998:Antiviral Agents / Q000737:chemistry*; D002265:Carboxylic Ester Hydrolases / Q000737:chemistry / Q000235:genetics; D057225:Data Mining; D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D005787:Gene Frequency; D006801:Humans; D053118:Influenza A Virus, H1N1 Subtype / Q000187:drug effects / Q000502:physiology*; D007251:Influenza, Human / Q000188:drug therapy / Q000235:genetics / Q000821:virology; D008516:Medicine, Chinese Traditional; D053858:Metabolic Networks and Pathways / Q000235:genetics; D062105:Molecular Docking Simulation; D058977:Molecular Sequence Annotation; D009439:Neuraminidase / Q000737:chemistry / Q000235:genetics; D053139:Oseltamivir / Q000737:chemistry; D010641:Phenotype; D011485:Protein Binding
D000998:Antiviral Agents; D004365:Drugs, Chinese Herbal; C530199:maxingshigan; C558279:yinqiaosan; D053139:Oseltamivir; D002265:Carboxylic Ester Hydrolases; C474609:CES1 protein, human; C403285:NEU2 protein, human; D009439:Neuraminidase