Potential Small-Molecule GSK-3β Inhibitors for Alzheimer's Disease: An Integrated Computational Study

This dataset describes the identification of CHEMBL1911194 and CHEMBL3962486 as potential GSK-3β-binding candidates using pharmacophore-based virtual screening and computational analyses. After ChEMBL screening and SwissADME filtering, 15 drug-like compounds were evaluated by docking, molecular dynamics, MMGBSA, ADMET, and DFT methods. CHEMBL1911194 and CHEMBL3962486 showed favorable docking scores, stable dynamic behavior, acceptable ADMET profiles, and promising electronic properties. CHEMBL1911194 emerged as the top candidate, followed by CHEMBL3962486, though experimental validation is still required.