Discovery of NIRF theranostic probes targeting amyloid-β and cholinesterases in Alzheimer's disease models

This dataset contains the computational files associated with the structural and molecular dynamics studies of I-43 reported in the manuscript. The upload includes: Molecular dynamics trajectories of the I-43/4ey7 complex (initial and final configurations) from MD run 1 and MD run 2.MD simulation files detailing the structural evolution of I-43 bound to the Aβ fibril (PDB ID: 4ey7). The dataset includes the initial and final configuration, and representative trajectory snapshots. These files support the stability assessment and binding-mode analysis presented in the study. Output-Geometry-Coordinates-of_I-43-compound’s-isomers.docxOptimized geometries and atomic coordinates of all relevant isomeric forms of the I-43 molecule obtained from quantum chemical calculations. Each set of coordinates corresponds to the energy-minimized structure used for subsequent docking and MD simulations.