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Buxaceae Alkaloid MD Simulation Data — AChE/BChE Dual Inhibitors for Alzheimer's Disease

Year: 2026

Type: dataset

Abstract: Molecular dynamics simulation input/output files ( MDP parameter files, TPR, LOG) for Buxaceae plant family alkaloids docked against acetylcholinesterase (AChE, PDB: 7E3H) and butyrylcholinesterase (BChE, PDB: 7AIY) as dual inhibitors for Alzheimer's disease. Simulations were performed using GROMACS 2025.3 with the CHARMM36 force field and TIP3P water model, 100 ns per trajectory across 42 independent trajectories (36 holo, 6 apo). Raw trajectory files (.xtc, .trr) are available from the corresponding author upon reasonable request due to file size constraints.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.22217721

Authors: Sharika Khanum Anika, Muhammad Salehuddin Ayubee

Institution: Northern University Bangladesh

Topic: Cholinesterase and Neurodegenerative Diseases

Subfield: Pharmacology

Field: Medicine

Domain: Health Sciences

Open Access status: green

OpenAlex ID: W7204946047

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