Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5187284 | Polymer | 2008 | 6 Pages |
Abstract
By means of molecular modeling and docking studies, two novel non-peptide inhibitors (pyrogallic acid and myricetin) with a new zinc binding group (ZBG) have been evaluated as inhibitors of MMP-1 and MMP-3. The differences in binding affinities for MMP-1 and MMP-3 have been rationalized, and the results are consistent with the experiments of Fang et al. The density functional theory (DFT) method B3LYP/6-31Gâ has also been employed to characterize the interactions between ZBG of pyrogallic acid and the catalytic zinc ion in MMP-1. Our results may be useful for further research in the structure-based design of inhibitors with improved potency and selectivity.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Dailin Li, Qingchuan Zheng, Xuexun Fang, Haitao Ji, Jingang Yang, Hongxing Zhang,