Robust and predictive 3D-QSAR models for predicting the activities of novel oxadiazole derivatives as multifunctional anti-Alzheimer agents.

ABSTRACT: In recent years, Alzheimer disease (AD) as a neurodegenerative disorder has been increasing annually with the aging of the global population, therefore, development of novel anti-AD drugs is imperative. Studies have proven that glycogen synthase kinase-3β (GSK-3β) is a pivotal factor in the development of AD. Therefore, GSK-3β inhibitors would provide powerful means to treat the disorders, such as AD. To in-depth study the structure-activity relationship of a series of oxadiazole derivatives as multifunctional anti-Alzheimer agents, computational three dimensional quantitative structure-activity relationship (3D-QSAR) studies, molecular docking and molecular dynamics were conducted. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMS

SUBMITTER: Sun Y 

PROVIDER: S-EPMC11418590 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature