Neuroleptic and antidepressant tricyclic compounds: Theoretical study for predicting their biological activity by semiempirical, density functional, and Hartree-Fock methods
Juan Antonio Cogordan, María Rosa Palazón Mayoral, Enrique Ángeles, Rubén Alfredo Toscano, R. Mart�nez · International Journal of Quantum Chemistry · 1999
The biological activity as antidepressants and/or neuroleptic of tricyclic compounds is investigated by molecular structure calculations. These calculations were carried out with semiempirical, local spin density, and Hartree–Fock methods. Using the computed highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values, together with their atomic orbital conformation, we have been able to establish a trend to predict the possible biological activity (BA) of tricyclic compounds. We have found that qualitatively it is possible to use any of the applied theoretical methods to obtain a trend for biological activity prediction. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 415–432, 1999