Reinvestigating Parameters for Enhanced Identification of Antidepressant and Neuroleptic Drugs

Revisit the investigations on the correlation between HOMO-LUMO gap and the psycotropic activity of antidepressant and antipsychotic drugs by performing geometric optimization using AM1 and DFT B3LYP-D3/Def2-TZVP methods, with energy corrections being made by single-point calculations using the second order Møller–Plesset perturbation theory. Our outcomes suggest that there is no discernible direct relationship between the central nervous system (CNS) activity, particularly regarding antipsychotic and antidepressant effects, and the value of ΔE.