Molecular mechanism of phosphorylation-mediated impacts on the conformation dynamics of ligand-bound BACE1 probed by Gaussian accelerated molecular dynamics

Abstract

Utilizing FEL, PCA, DCCM, MM-GBSA and SIE methods, we systematically investigated the influence of phosphorylation and ligand binding on the conformational dynamics of BACE1 through Gaussian accelerated molecular dynamics (GaMD) trajectories.

Development, biological evaluation, and molecular modelling of novel isocytosine and guanidine derivatives as BACE1 inhibitors using a fragment growing strategy

Abstract

Drug-like molecules designed by fragment growing strategy on isocytosine and acyl guanidine warheads as BACE1 inhibition. In vivo characterization of top-active benzimidazoles (16a, 16k) showed Aβ/oxidation stress reduction and brain/liver safety.

Synthesis and biological evaluation of benzimidazoles/1,3,5-triazine-2,4-diamine hybrid compounds: a new class of multifunctional alzheimer targeting agents

Abstract

Twelve novel benzimidazole/1,3,5-triazine-2,4-diamine hybrids were synthesized and biologically studied as multifunctional Alzheimer-controlling agents.

Multi-target-directed therapeutic strategies for Alzheimer's disease: controlling amyloid-β aggregation, metal ion homeostasis, and enzyme inhibition

Abstract

This review highlights the potential of multi-target-directed strategies that address amyloid-β aggregation, metal ion dyshomeostasis, and enzyme dysfunction, offering a comprehensive and effective approach to treating Alzheimer's disease.

Possible neuroprotective effects of amide alkaloids from Bassia indica and Agathophora alopecuroides: in vitro and in silico investigations

Abstract

Bassia indica and Agathophora alopecuroides could be utilized as potential sources of candidate compounds for the management of Alzheimer disease.

Chapter 18
Computational Development of Alzheimer's Therapeutics and Diagnostics

Chapter 9
Post-translational Modifications and Alzheimer's Disease