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Research Article
3′-Axial CH2OH Substitution on Glucopyranose does not Increase Glycogen Phosphorylase Inhibitory Potency. QM/MM-PBSA Calculations Suggest Why
Article first published online: 7 MAR 2012
DOI: 10.1111/j.1747-0285.2012.01349.x
© 2012 John Wiley & Sons A/S
Additional Information
How to Cite
Manta, S., Xipnitou, A., Kiritsis, C., Kantsadi, A. L., Hayes, J. M., Skamnaki, V. T., Lamprakis, C., Kontou, M., Zoumpoulakis, P., Zographos, S. E., Leonidas, D. D. and Komiotis, D. (2012), 3′-Axial CH2OH Substitution on Glucopyranose does not Increase Glycogen Phosphorylase Inhibitory Potency. QM/MM-PBSA Calculations Suggest Why. Chemical Biology & Drug Design, 79: 663–673. doi: 10.1111/j.1747-0285.2012.01349.x
Publication History
- Issue published online: 3 APR 2012
- Article first published online: 7 MAR 2012
- Accepted manuscript online: 2 FEB 2012 02:21AM EST
- Received 30 September 2011, revised 10 January 2012 and accepted 10 January 2012
- Abstract
- Article
- References
- Supporting Information
- Cited By
Figure S1. NOE measurements performed on compound 4.
Table S1. Hydrogen bond interactions of the inhibitors with residues at the catalytic site of GPb in the crystal.
Table S2. Potential van der Waals interactions of compounds GlcFU and 5 with GPb residues upon binding to the catalytic site.
Table S3. QM/MM-PBSA results for estimation of Binding Free Energies (BFEs) using ligand docking poses “relaxed” including a small flexible protein regiona
| Filename | Format | Size | Description |
|---|---|---|---|
| CBDD_1349_sm_FigS1andTableS1-S3.doc | 318K | Supporting info item |
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