Treat Alzheimer's disease by traditional Chinese medicine?
| Autor: | Shun Chieh Yang, Kuan-Chung Chen, Fuu Jen Tsai, Jaung Geng Lin, Hsin Yi Chen, Tsung Ying Tsai, Mao-Feng Sun, Kai Wei Chang, Tung Ti Chang, Calvin Yu-Chian Chen |
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| Rok vydání: | 2011 |
| Předmět: |
Chemistry
General Chemical Engineering Calcium channel Phosphodiesterase Molecular simulation General Chemistry Disease Traditional Chinese medicine Pharmacology Condensed Matter Physics Docking (molecular) Modeling and Simulation General Materials Science Central nerve system Inhibitory effect Information Systems |
| Zdroj: | Molecular Simulation. 37:923-931 |
| ISSN: | 1029-0435 0892-7022 |
| Popis: | Upregulated phosphodiesterase 4D (PDE4D) disrupts the regulation of calcium ion channel in the central nerve system, and hence it is considered as one of the causes of Alzheimer's disease. We employed structure-based drug design techniques and the world's largest traditional Chinese medicine (TCM) database for identifying potential TCM-based PDE4D inhibitors. We then applied multiple linear regression (MLR) and support vector machine (SVM) for quantitative structure–activity relationship model, as well as for molecular dynamics simulation analysis. Screening results suggested that metal cations, Zn2+ and Mg2+, played key roles in mediating stable protein–ligand interactions with the ligand-binding residues, Asp367 and Asp484. In addition, each ligand was shown to interfere with the active residue His326 that suggested inhibitory effects. The MLR and SVM prediction models further implied the PDE4D inhibitory effect of each TCM compound. The molecular simulation further suggested the binding stability of ea... |
| Databáze: | OpenAIRE |
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