Fig. 9

Graphical illustration of predicted binding mode of compounds 7, 2, 1 (within the hMAO-A binding site) and 5 (within the hMAO-B binding site) as into a–d respectively. Ligands are depicted in green carbon sticks. Major interacting amino acid residues are as gray carbon sticks, while FAD is in space-fill. Blue dotted lines specify ligand–enzyme π–π stacking interaction; yellow dotted lines signify ligand–enzyme intermolecular hydrogen bonds; green dotted lines signify ligand–enzyme π–cation stacking interaction. Hybrid caffeic acid derivatives as monoamine oxidases inhibitors: synthesis, radical scavenging activity, molecular docking studies and in silico ADMET analysis