Dataset: network pharmacology, molecular docking and molecular dynamics analysis of pterostilbene targets in neurodegenerative diseases

ENG: This dataset contains results of in silico analyses investigating the potential mechanisms of action of pterostilbene in neurodegenerative diseases. The data include results from network pharmacology analyses, such as the identification of potential molecular targets of pterostilbene, protein–protein interaction networks, and associated biological pathways. The dataset also includes molecular docking results describing the interactions between pterostilbene and selected protein targets, including binding energies and predicted ligand–protein complex conformations. In addition, molecular dynamics simulation data are provided, including simulation trajectories and key parameters used to assess the stability of the ligand–protein complexes. These data were generated as part of a study exploring the multitarget mechanisms of pterostilbene in neurodegenerative diseases and may be useful for further bioinformatics analyses and computational drug discovery research.