In silico interaction studies of first dual inhibitor against BACE-1/GSK-3β

Aβ generation and τ hyper-phosphorylation are the two major hallmarks for the neurodegenrative Alzheimer's disease. These two conditions arises due to the protease BACE-1 and kinase GSK-3β enzymes respectively. Multi target directed ligand is better strategy to fight with multifactorial disease like Alzheimer's disease. In this context recently a dual inhibitor is reported to inhibit these two crucial targets of Alzheimer's disease. There is need to discover novel more potent inhibitor against these two target. So with the help of computational method we tried to understand the important binding residues of both the target and conformation of dual inhibitor 1 in the active site. This computational study reveal the important residues responsible for dual binding further can be used to generated and predict new lead.