Alzheimer's disease is the most common form of dementia which is incurable. Although some kinds
of memory loss are normal during aging these are not severe enough to interfere with the level
of function. ß-Secretase is an important protease in the pathogenesis of Alzheimer's disease.
Some statine-based peptidomimetics show inhibitory activities to the ß-secretase. To explore
the inhibitory mechanism molecular docking and three-dimensional quantitative
structure-activity relationship (3D-QSAR) studies on these analogues were performed.
Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of
predictive models of biological activities as a function of structural and molecular
information of a compound library. The concept of QSAR has typically been used for drug
discovery and development and has gained wide applicability for correlating molecular
information with not only biological activities but also with other physicochemical properties
which has therefore been termed quantitative structure-property relationship (QSPR). In this
study 3D QSAR and pharmacophore mapping studies were carried out using Accelrys Discovery
Studio 2.1. The best nine drugs were selected from the 16 ligands and pharmacophore features
were generated.
