In silico Target Fishing for the Potential Targets and Molecular Mechanisms of Baicalein as an Antiparkinsonian Agent: Discovery of the Protective Effects on NMDA Receptor-Mediated Neurotoxicity
Version of Record online: 25 MAY 2013
© 2013 John Wiley & Sons A/S
Chemical Biology & Drug Design
Volume 81, Issue 6, pages 675–687, June 2013
How to Cite
Gao, L., Fang, J.-S., Bai, X.-Y., Zhou, D., Wang, Y.-T., Liu, A.-L. and Du, G.-H. (2013), In silico Target Fishing for the Potential Targets and Molecular Mechanisms of Baicalein as an Antiparkinsonian Agent: Discovery of the Protective Effects on NMDA Receptor-Mediated Neurotoxicity. Chemical Biology & Drug Design, 81: 675–687. doi: 10.1111/cbdd.12127
- Issue online: 25 MAY 2013
- Version of Record online: 25 MAY 2013
- Accepted manuscript online: 5 MAR 2013 10:20AM EST
- Manuscript Accepted: 25 FEB 2013
- Manuscript Revised: 6 FEB 2013
- Manuscript Received: 26 OCT 2012
- Research Special Fund for Public Welfare Industry of Health. Grant Number: 200802041
- National Great Science and Technology Projects. Grant Numbers: 2009ZX09302-003, 2009ZX09309-001, 2012ZX09301002-001-001
- International Collaboration Project. Grant Number: 2011DFR31240
Table S1 The detailed information of homology models.
Table S2 A summary of the key residues in the binding pockets of biological targets of PD.
Table S3 The consensus scores of compound 1 and oseltamivir for each target.
Table S4 The docking scores of the structural analog of flavonoids binding to COMT.
Figure S1. Amino acid sequence alignment between DAT and LeuTAa (2A65).
Figure S2. Amino acid sequence alignment between DRD2 and 2RH1.
Figure S3. Amino acid sequence alignment between 5-HT1AR and 2RH1.
Figure S4. MolProbity Ramachandran analysis of the DAT model.
Figure S5. MolProbity Ramachandran analysis of the DRD2 model.
Figure S6. MolProbity Ramachandran analysis of the 5-HT1AR model.
Figure S7. The chemical structures of five structural analog of flavonoids.
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