Physiochemical features for designing novel B-site APP-cleaving enzyme 1 inhibitor against Alzheimer’s

Abstract

Background: Β-site APP-cleaving enzyme 1 (BACE-1) is a target protein for therapeutic treatment of Alzheimer’s disease. Objective: The present work focuses on designing of novel BACE-1 inhibitors by predicting physiochemical features relevant to binding with the target. Methods: In an attempt, the Piperazine as BACE-1 inhibitors with reported Ki values was considered for multiple linear regression method. Results: The descriptors, namely number of hydrogen bond acceptor (subs 1) and bond lipole (subs 2), are positively correlated, and the dipole moment Y component (subs 2) is negatively correlated with the dependent variable. A few compounds were predicted based on the regression equation. Conclusion: The predicted compounds were novel as determined by fingerprinting and have improved value of binding constant for receptor interaction.