Molecular docking and structure-activity relationship studies on benzothiazole based non-peptidic BACE-1 inhibitors
A similarity search on the structural analogs of an inhibitor of BACE-1 with IC50 2.8 μM, which contained a P1 benzothiazole group together with a triazine ring linked by a secondary amine group, was described in this Letter and some more potent inhibitors against BACE-1 were identified. The most po...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
Pergamon
2010
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/48140 |
| Summary: | A similarity search on the structural analogs of an inhibitor of BACE-1 with IC50 2.8 μM, which contained a P1 benzothiazole group together with a triazine ring linked by a secondary amine group, was described in this Letter and some more potent inhibitors against BACE-1 were identified. The most potent compound 5 (IC50 = 0.12 μM) increases the inhibitory potency by 24 folds. Our results suggest that a pyrrolidinyl side group at the P3′ and P4′ of the inhibitors are favored for strong inhibition and a small aromatic group at the P4 position is also essential to the potency. |
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