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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/6-31G...
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