PROJECT DESCRIPTION
Alzheimer’s disease involves protein aggregation, neuroinflammation, oxidative stress, and multi-target pathological mechanisms. This project focuses on computational identification of small molecules and natural compounds against Alzheimer’s-associated targets such as amyloid-beta, tau, BACE1, acetylcholinesterase, and related neurodegenerative proteins.
PROJECT CONTENT
- Target selection from Alzheimer’s-associated proteins
- Ligand preparation and quantum chemical optimization
- Molecular docking and interaction analysis
- DFT-based HOMO-LUMO and reactivity profiling
- Molecular dynamics simulation of stable complexes
- Free energy landscape and binding stability analysis
- ADMET and blood–brain barrier prediction