Molecular Docking Studies of Phytoconstituents for Neuroprotection in Alzheimer’s Disease

Authors

  • Vrushali D. Kakad Department of Pharmacology, MVP’s College of Pharmacy, Nashik, Affiliated to Savitribai Phule Pune University, Maharashtra, India – 422002 Author
  • Dr. Ghanshyam B. Jadhav Department of Pharmacology, MVP’s College of Pharmacy, Nashik, Affiliated to Savitribai Phule Pune University, Maharashtra, India – 422002 Author
  • Khedekar Madhurani JSPM’s Rajarshi Shahu College of Pharmacy and Research, Tathawade, Affiliated to Savitribai Phule Pune University, Maharashtra, India – 422002 Author

Keywords:

Alzheimer’s disease, Acetylcholinesterase,, Molecular docking, Phytochemicals, Neuroprotection, Binding affinity

Abstract

Alzheimer’s disease (AD) is a neurodegenerative disorder marked by cognitive and behavioural impairment that causes memory loss and cognitive decline. This review uses molecular docking against the human acetylcholinesterase enzyme (PDB ID: 4EY7) to investigate the neuroprotective potential of phytochemicals, such as terpenes, alkaloids and polyphenols. Compounds with better binding affinities (up to -10.8 kcal/mol) and dual-site interactions at the Catalytic Anionic Site (CAS) and Peripheral Anionic Site (PAS) are highlighted by analysis, such as Pterygospermine and Huperzine A. This work emphasizes the function of phytochemicals as multi-target therapeutic leads that can reduce oxidative stress and neuroinflammation by assessing molecular dynamics and binding orientations.

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Published

2026-06-19

Issue

Vol. 2 No. 5 (2026)

Section

Articles