International Journal of Technology and Applied Science

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Computational Analysis of Huperzine A as a Natural Acetylcholinesterase Inhibitor in Alzheimer’s Disease

Author(s) Ms. Sampada Sudhakar Patil, Ms. Syeda Afifa
Country India
Abstract Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by cognitive decline and memory impairment. Acetylcholinesterase (AChE) inhibitors are widely used for the symptomatic treatment of AD by increasing acetylcholine concentration in the synaptic cleft. The present study evaluates the phytochemical Huperzine A as a potential AChE inhibitor using molecular docking techniques. The three-dimensional structure of AChE was obtained from the Protein Data Bank (PDB), while the ligand structure of Huperzine A was retrieved from the PubChem database. Molecular docking was performed using Pyrx software to determine binding affinity and molecular interactions. The docking analysis demonstrated strong binding interactions between Huperzine A and the active site residues of AChE with favourable binding energy. The Visualization and Analysis performed using Discovery Studio. Hydrogen bond interactions and hydrophobic contacts contributed to the stability of the ligand–protein complex. ADMET analysis further indicated acceptable pharmacokinetic properties and drug-likeness. The results suggest that Huperzine A may serve as a promising natural acetylcholinesterase inhibitor for the management of Alzheimer’s disease.
Keywords Alzheimer’s disease, Huperzine A, Acetylcholinesterase, Molecular Docking, Phytochemical
Field Medical / Pharmacy
Published In Volume 17, Issue 5, May 2026
Published On 2026-05-23
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