TL;DR
Compound H34 is highlighted as a promising dual-target candidate for Alzheimer's disease therapy and illustrates the effectiveness of integrated computational strategies in early-stage drug discovery.
Ligand code 24771824 stood out for establishing hydrophobic and aromatic interactions that maximize dispersive contributions and promote a rigid and stable conformation within the active site, consolidating it as the best candidate for future experimental validation.
Computational findings suggest that ligand 4 represents a promising alkynyl-3-carboxamide-based lead scaffold for further development as a potential legumain-targeted therapeutic candidate for AD.
Findings indicate that mushroom-derived sterols may serve as promising lead compounds for the development of novel therapeutics against AD, however, further validation through molecular dynamics simulations, in vitro assays, and in vivo studies is necessary to confirm their efficacy, stability, and therapeutic potentia...
Several synthesized spiropyrrolidine compounds exhibited favorable binding interactions with key active site residues and showed promising drug-like properties, which may serve as potential leads for the development of novel AChE inhibitors and may provide new insights for therapeutic strategies in Alzheimer's disease.
Tilianin is a promising dual-site AChE inhibitor candidate that may simultaneously improve cholinergic neurotransmission and reduce β-amyloid (Aβ) aggregation against AD, and further in vitro and in vivo validation studies are required to confirm its therapeutic potential.
New derivatives based on benzofuran and pyrazole scaffolds designed and assessed for their antioxidant potential and acetylcholinesterase inhibitory activity provide further evidence for the potential of the designed compounds to behave as multi-target ligands with AChE inhibition and antioxidant properties that would...
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