Development and Application of a Virtual Screening Protocol for the Identification of Multitarget Fragments
Research output: Contribution to journal › Article › peer-review
Colleges, School and Institutes
- Istituto Italiano di Tecnologia
- University of California, San Francisco
- GVK Biosciences Pvt. Ltd.
- Università di Bologna
In this study, we report on a virtual ligand screening protocol optimized to identify fragments endowed with activity at multiple targets. Thanks to this protocol, we were able to identify a fragment that displays activity in the low-micromolar range at both β-secretase 1 (BACE-1) and glycogen synthase kinase 3β (GSK-3β). These two structurally and physiologically unrelated enzymes likely contribute, through different pathways, to the onset of Alzheimer′s disease (AD). Therefore, their simultaneous inhibition holds great potential in exerting a profound effect on AD. In perspective, the strategy outlined herein can be adapted to other target combinations.
|Number of pages||5|
|Early online date||10 Dec 2015|
|Publication status||Published - 20 Jun 2016|