Strategies in Design of Alzheimer's Disease Drugs : A theoretical chemistry perspective

This study describes ab initio quantum mechanical calculations on peptidic and peptidomimetic compounds as preventive drugs for Alzheimer's disease. De novo designing has been undertaken based on energetic aspects of mechanism involved. Designed compounds have been subjected to in silico testing. Study also suggests a conformationally controlled mechanism for BACE inhibitors. Reduced molecular weight lead compounds of preventive type with drug like features have been proposed.