Neuroleptic and Antidepressant Tricyclic Compounds: Theoretical Study for Predicting Their Biological Activity by Semiempirical, Density Functional, and Hartree-Fock Methods

摘要

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.