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Hoffmann, R. A wiki for the life sciences where authorship matters. Nature Genetics (2008)
 
 
 
 
 

Synthesis of bicyclic molecular scaffolds (BTAa): An investigation towards new selective MMP-12 inhibitors.

Starting from 3-aza-6,8-dioxa-bicyclo[3.2.1]octane scaffold (BTAa) a virtual library of molecules was generated and screened in silico against the crystal structure of the Human Macrophage Metalloelastase (MMP-12). The molecules obtaining high score were synthesized and the affinity for the catalytic domain of MMP-12 was experimentally proved by NMR experiments. A BTAa scaffold 20 having a N-hydroxyurea group in position 3 and a p-phenylbenzylcarboxy amide in position 7 showed a fair inhibition potency (IC(50)=149muM) for MMP-12 and some selectivity towards five different MMPs. These results, taken together with the X-ray structure of the adduct between MMP-12, the inhibitor 20 and the acetohydroxamic acid (AHA), suggest that bicyclic scaffold derivatives may be exploited for the design of new selective matrix metalloproteinase inhibitors (MMPIs).[1]

References

  1. Synthesis of bicyclic molecular scaffolds (BTAa): An investigation towards new selective MMP-12 inhibitors. Mannino, C., Nievo, M., Machetti, F., Papakyriakou, A., Calderone, V., Fragai, M., Guarna, A. Bioorg. Med. Chem. (2006) [Pubmed]
 
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