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In-silico study of Pyrrole-Imidazole Hybrids as Inhibitors of Amyloid-β Oligomerization in Early Alzheimer’s Disease

Year: 2026
Type: article
Abstract: Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by memory loss, cognitive impairment, and neuronal degeneration. One of the major pathological hallmarks of AD is the aggregation of amyloid-β (Aβ) peptides into toxic oligomeric species, which play a crucial role in synaptic dysfunction and neuronal damage during the early stages of the disease. Inhibition of Aβ oligomerization has therefore emerged as a promising therapeutic strategy for the management of Alzheimer’s disease. The present study entitled “In-Silico Study of Pyrrole–Imidazole Hybrids as Inhibitors of Amyloid-β Oligomerization in Early Alzheimer’s Disease” focuses on the computational evaluation of pyrrole–imidazole hybrid compounds as potential anti-Alzheimer agents. Various pyrrole–imidazole derivatives were designed and subjected to molecular docking studies against amyloid-β oligomer targets to investigate their binding affinity and interaction behaviour. The docking analysis demonstrated that several compounds exhibited strong interactions through hydrogen bonding, hydrophobic interactions, and π–π stacking with key amino acid residues involved in amyloid aggregation. Furthermore, ADMET profiling was carried out to assess the pharmacokinetic and drug-likeness properties of the selected compounds. The results revealed favourable gastrointestinal absorption, acceptable blood–brain barrier permeability, suitable lipophilicity, and low toxicity profiles for several hybrid molecules. Drug-likeness analysis based on Lipinski’s Rule of Five indicated that most of the compounds possessed characteristics suitable for central nervous system drug candidates. The findings of the study suggest that pyrrole–imidazole hybrid scaffolds may serve as promising inhibitors of amyloid-β oligomerization and could act as potential lead molecules for the development of therapeutics against early Alzheimer’s disease. However, further molecular dynamics simulations, in-vitro experiments, and in-vivo investigations are required to validate their efficacy and safety profiles. Keywords: Alzheimer’s disease, Amyloid-β oligomerization, Pyrrole–Imidazole hybrids, Molecular docking, ADMET profiling, In-silico study
Language: English
Subfield: Physiology
Field: Medicine
Open Access status: diamond
OpenAlex ID: W7217091269
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