Fig. 12
Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) analysis of AChE (PDB ID: 6ARY) in complex with different ligands over a 100 ns MD simulation. Panels (a–h) show backbone and ligand RMSD (left) and RMSF (right) for AChE bound to compound 6, compound 1a, chlorpyrifos, and the redocked co-crystallized ligand BT7, respectively. All complexes exhibited stable binding with minimal fluctuations, confirming their overall structural stability. Minor ligand-dependent variations in residue flexibility were observed, supporting the stable and reliable binding of compounds 1a and 6 within the AChE active site.
