Neuroleptic and antidepressant tricyclic compounds: Theoretical study for predicting their biological activity by semiempirical, density functional, and Hartree–Fock methods
✍ Scribed by J. A. Cogordan; M. Mayoral; E. Angeles; R. A. Toscano; R. Martínez
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 593 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The biological activity as antidepressants andror 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 Ž . computed highest occupied molecular orbital HOMO and lowest unoccupied molecular Ž . orbital LUMO energy values, together with their atomic orbital conformation, we have Ž . 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.