Computational modeling of multi-target-directed inhibitors against Alzheimer’s disease

Abstract

Alzheimer’s disease is a neurodegenerative disorder mostly occurring in the elderly. The socioeconomic impact and death rate due to AD are alarming. Thus, one target-one ligand hypothesis which is successful in drug discovery may not be suitable for multifactorial diseases like AD. Recently, researchers have successfully identified dual- or multi-target inhibitors which halt multiple disease-causing pathways and improve the disease conditions. Computational methods such as virtual screening, docking, QSAR, molecular dynamics, etc., are helpful tools to design and identify new MTDL entities. We have described various computational methods to screen and identify top hits and molecular dynamics to ensure the affinity in terms of binding free energy of the receptor ligand complex to design multi-target-directed ligands for Alzheimer’s disease.