Fig 1.
PDB crystallographic structures and reference ligands of the selected target protein complexes.
Fig 2.
Calculation formulas for the main molecular descriptors used in the DFT analysis.
Fig 3.
Superimposed poses of the original (gray) and redocked (green) ligands within the protein receptor pockets.
Table 1.
Binding affinity of the best complexes formed between docked ligands and target proteins (AChE, BuChE, and MAO-B).
Table 2.
Assessment of drug likeness for selected molecules based on Lipinski’s criteria.
Table 3.
ADMET profiles of selected molecules.
Fig 4.
2D structures of the selected molecules 14c and 17c.
Fig 5.
2D and 3D representations of the docking poses for the molecules 14c (A), 17c (B), and the reference (C) in the active site of AChE (PDB ID: 4EY7).
Fig 6.
2D and 3D representations of the docking poses for the molecules 14c (A), 17c (B), and the reference (C) in the active site of BuChE (PDB ID: 4BDS).
Fig 7.
2D and 3D representations of the docking poses for the molecules 14c (A), 17c (B), and the reference (C) in the active site of MAO-B (PDB ID: 2V5Z).
Fig 8.
Molecular orbital distribution plots of HOMO and LUMO of the selected molecules.
Table 4.
Quantum parameters for selected molecules 14c and 17c.
Fig 9.
The RMSD protein, RMSD ligand and RMSF protein plots of both complexes AChE-14c and AChE-17c.
Fig 10.
Protein–ligand interactions of both complexes AChE-14c and AChE-17c.
Fig 11.
The RMSD protein, RMSD ligand and RMSF protein plots of both complexes BuChE-14c and BuChE-17c.
Fig 12.
Protein–ligand interactions of both complexes BuChE-14c and BuChE-17c.
Fig 13.
The RMSD protein, RMSD ligand and RMSF protein plots of both complexes MAO-B-14c and MAO-B-17c.
Fig 14.
Protein–ligand interactions of both complexes MAO-B-14c and MAO-B-17c.
Table 5.
MM-GBSA binding affinity results for the selected compounds.