Research Article
Amino Acid Derivatives as New Zinc Binding Groups for the Design of Selective Matrix Metalloproteinase Inhibitors
Table 5
Predicted and calculated binding energy (kcal) for all compounds toward MMP-2.
| Compound | exp | calc (R-model) | calc (S-model) |
| 1a | −4.837 | −4.628 | −4.484 | 1b | −4.428 | −4.734 | −4.619 | 1c | —a | —a | —a | 1d R | −4.319 | −4.512 | | 1d S | | −4.492 | 1e R | −4.565 | −4.395 | | 1e S | | −4.614 | 1f | −4.333 | −4.538 | −4.592 | 1g R | −4.796 | −4.583 | | 1g S | | −4.739 | 1h R | −4.497 | −4.421 | | 1h S | | −4.303 | 1i R | −4.210 | −4.391 | | 1i S | | −4.379 | 1j R | −4.469 | —a | —a | 1j S | | −4.511 | 1k R | −4.469 | −4.237 | | 1k S | | −4.513 | 1l R | −4.524 | −4.624 | | 1l S | | −4.338 | 25a | −5.655 | −5.506 | −5.326 | 25d R | −5.396 | −5.349 | | 25d S | | −5.279 | 25e R | −5.069 | 5.179 | | 25e S | | −5.378 |
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No suitable docking poses were found.
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