In silico Analysis and Molecular Docking of Newly Synthesized Chlorinated Tetracyclic as Antidepressant Agents

Abstract

To clarify the molecular basis of the chlorinated tetracyclic as antidepressant agents, computational studies were carried out. Molecular docking was carried out using Molegro Virtual Docker program; the 3D crystal structure of the recruited models were downloaded from PDB database (PDB ID: 2A65; l 2QJU). The optimized compounds and protein models were loaded to Molegro Virtual Docker program and the binding affinity as MolDock score function was calculated. The MolDock scores are in consistency with the theoretically calculated lipophilicity Clog P, The docking results of the all compounds 1-10 and reference drug maprotiline 11 showed significant interactions with binding site of the recruited models. Lipophilicity appears to play crucial role in these interactions.