Identification of Novel Neuraminidase 1 Agonists and Modulators as Potential Therapeutics for Alzheimer's Disease Using Virtual Screening and Molecular Dynamics Simulations

This dataset contains the molecular docking and molecular dynamics simulation files generated for the study “Identification of Novel Neuraminidase 1 Agonists and Modulators as Potential Therapeutics for Alzheimer’s Disease Using Virtual Screening and Molecular Dynamics Simulations”. The work involved structure-based virtual screening of small molecules targeting Neuraminidase 1 (NEU1), followed by docking simulations to predict binding affinities and interactions. Top-ranked compounds were subjected to molecular dynamics (MD) simulations to evaluate the stability and conformational changes of the protein–ligand complexes. The uploaded files include: Docking input and output files (prepared protein, ligands, docking poses) MD simulation trajectories and MM-GBSA data Scripts and configuration files used for the simulations