Perspectives in designing anti aggregation agents as Alzheimer disease drugs

Ab initio molecular orbital calculations at the Hartree–Fock level have been performed for middle portion of amyloid beta that can be best utilized to design intercalative type of preventive drug molecules. Metal induced self assemblage tendency of 16–23 residues' piece of Aβ and its affinity for different metal ions have been investigated in detail. Based on energetics of self aggregation and charge complementarity aspects, two intercalative type of lead compounds have been designed; their preventive mode of actions have been predicted and compared to other drugs of this category. Designed compounds may also exercise their preventive action by removing metal toxicity. Exact mode of action would perhaps depend on relative concentrations of metal ion and amyloid beta.

Graphical abstractAb initio calculations at the HF level have been performed to understand energetics of self aggregation of amyloid beta and charge complementarity aspects leading to designing of preventive/reparative drugs for Alzheimer's disease.Figure optionsDownload full-size imageDownload as PowerPoint slide