ChemBioAd
Computer Aided Drug Design & Discovery of Novel Alzheimer’s Inhibitors
Computer Aided Drug Design and Discovery of Novel Alzheimer’s Inhibitors
ChemBioAd uses advanced computational techniques to identify potent and superior compounds used for the treatment of Alzheimer’s disease (AD), a neurological disorder with no cure with devastating effects on the patients’ quality of life.
The project identifies novel potent dual β secretase (BACE)/tau aggregation inhibitors, which are of significant interest for the treatment of AD. Dual inhibitors are multi target drug ligands (MTDL), which are thought to be superior than single target drugs for the treatment of complex diseases. Towards this end, we develop computational and experimental methods and tools to identify and optimise BACE/tau aggregation inhibitors among compounds already synthesised and deposited in large databases.
We use ligand- and structure-based techniques to develop computational tools and generate strong evidence on the compounds potency to act as BACE/tau aggregation inhibitors. Based on a consensus scheme a priority list of potential BACE and tau aggregation inhibitors will be proposed. Among those, the top ranked compounds are sourced and tested in vitro for the ability to inhibit BACE and tau aggregation to identify compounds that demonstrate strong inhibitory action.
