Robust and predictive 3D-QSAR models for predicting the activities of novel oxadiazole derivatives as multifunctional anti-Alzheimer agents
Yekai Sun, Zirou Zhang, Menghao Wen, Fangfang Wang, Xiuling Li, Wei Yang, Bo Zhou · RSC Advances · 2024
= 0.6887/CoMSIA). The accuracy of the 3D-QSAR models was validated by external validation and applicability domain analysis. The derived contour maps provided structural information for designing novel compounds to improve the inhibitory activities. Additionally, molecular docking and molecular dynamics were also employed to investigate the bonding interactions and stability of this series of inhibitors in the active site of GSK-3β, and the results revealed that the importance of residues Ile62, Asn64 Val70, Tyr128, Val129 and Leu182 for ligand binding to the receptor GSK-3β. All the results would be of great help for the discovery of new GSK-3β agents that can solve the problem of AD.