Integrating pharmacophore mapping, virtual screening, density functional theory, molecular simulation towards the discovery of novel apolipoprotein (apoE ε4) inhibitors

Screening Techniques for Drug Discovery in Alzheimer’s Disease

“…Johari et al have identified triazine derivatives bearing a novel scaffold by first conducting 3D ligand-based pharmacophore model generation utilizing HypoGen module of the BIOVIA Discovery Studio v4.5 and subsequently structure based pharmacophore mapping to explore the binding sites of apoE4 which was the targeted pathway of the study. 68 This was followed by virtual screening, ADMET and density functional theory (DFT), which was used to analyze the stability of the inhibitor within the active sites of receptor, narrowed down the proposed hits as potential druglike candidates, advancing them to the subsequent stage. The binding patterns of the bestproposed hits were investigated and were subjected to molecular dynamic simulations.…”