Evaluation and Identification of the Neuroprotective Compounds of Xiaoxuming Decoction by Machine Learning: A Novel Mode to Explore the Combination Rules in Traditional Chinese Medicine Prescription.
Xiaoxuming decoction (XXMD), a classic traditional Chinese medicine (TCM) prescription, has been used as a therapeutic in the treatment of stroke in clinical practice for over 1200 years. However, the pharmacological mechanisms of XXMD have not yet been elucidated. The purpose of this study was to d...
| Published in: | BioMed Research International pp. 1 - 15 |
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| Main Authors: | , , , , , , , |
| Format: | equations & formulas pictorial research tables/charts Journal Article |
| Published: |
Wiley-Blackwell
7/10/2019
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| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=ccm&AN=137409567&site=ehost-live header: @attributes: shortDbName: ccm uiTerm: 137409567 longDbName: CINAHL Complete uiTag: AN controlInfo: bkinfo: dissinfo: jinfo: jid: 23146133 FT2T jtl: BioMed Research International issn: 23146133 maglogo: N pubinfo: dt: 7/10/2019 pid: 480 pub: Wiley-Blackwell place: Malden, Massachusetts artinfo: ui: 137409567 137409567 137409567 10.1155/2019/6847685 137409567 ppf: 1 ppct: 14 formats: fmt: – @attributes: type: T – @attributes: type: P tig: atl: Evaluation and Identification of the Neuroprotective Compounds of Xiaoxuming Decoction by Machine Learning: A Novel Mode to Explore the Combination Rules in Traditional Chinese Medicine Prescription. aug: au: Yang, Shilun Shen, Yanjia Lu, Wendan Yang, Yinglin Wang, Haigang Li, Li Wu, Chunfu Du, Guanhua affil: School of Life Science and Biopharmaceutics, Shenyang Pharmaceutical University, No. 103, Wen hua Road, Shenyang 110016, China sug: subj: Medicine, Chinese Traditional Neuroprotective Agents Pharmacodynamics Drugs, Chinese Herbal Pharmacodynamics Plants, Medicinal Pharmacodynamics Machine Learning Anoxia Complications Hydrogen Peroxide Adverse Effects Brain Diseases Drug Therapy Cells Pathology Drug Evaluation Plants Models, Statistical Algorithms Descriptive Statistics Probability Correlation Coefficient Stroke Drug Therapy Sodium Compounds Adverse Effects Neurotoxicity Syndromes Drug Therapy Phenotype Cytological Techniques Human Molecular Structure ab: Xiaoxuming decoction (XXMD), a classic traditional Chinese medicine (TCM) prescription, has been used as a therapeutic in the treatment of stroke in clinical practice for over 1200 years. However, the pharmacological mechanisms of XXMD have not yet been elucidated. The purpose of this study was to develop neuroprotective models for identifying neuroprotective compounds in XXMD against hypoxia-induced and H2O2-induced brain cell damage. In this study, a phenotype-based classification method was designed by machine learning to identify neuroprotective compounds and to clarify the compatibility of XXMD components. Four different single classifiers (AB, kNN, CT, and RF) and molecular fingerprint descriptors were used to construct stacked naïve Bayesian models. Among them, the RF algorithm had a better performance with an average MCC value of 0.725±0.014 and 0.774±0.042 from 5-fold cross-validation and test set, respectively. The probability values calculated by four models were then integrated into a stacked Bayesian model. In total, two optimal models, s-NB-1-LPFP6 and s-NB-2-LPFP6, were obtained. The two validated optimal models revealed Matthews correlation coefficients (MCC) of 0.968 and 0.993 for 5-fold cross-validation and of 0.874 and 0.959 for the test set, respectively. Furthermore, the two models were used for virtual screening experiments to identify neuroprotective compounds in XXMD. Ten representative compounds with potential therapeutic effects against the two phenotypes were selected for further cell-based assays. Among the selected compounds, two compounds significantly inhibited H2O2-induced and Na2S2O4-induced neurotoxicity simultaneously. Together, our findings suggested that machine learning algorithms such as combination Bayesian models were feasible to predict neuroprotective compounds and to preliminarily demonstrate the pharmacological mechanisms of TCM. pubtype: Academic Journal doctype: equations & formulas pictorial research tables/charts Journal Article ougenre: Article language: English refInfo: holdings: @attributes: islocal: N |
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