Physics NotePublished
The Antiepileptic Lamotrigine and its Analogues; Comparative Theoretical Electronic Properties
M. O. Neto; J. M. Pires; Mario Giambiagi; Myriam Segre de Giambiagi; Fernando A. Alvarez
1997
Publication details
- Authors
- M. O. Neto; J. M. Pires; Mario Giambiagi; Myriam Segre de Giambiagi; Fernando A. Alvarez
- Type
- Physics Note
- Status
- Published
- Publication date
- 1997
- Description
- Electronic properties of lamotrigine (LTG) and two analogues (A1 and A2) are compared through MOPAC-AM1 calculations. A second conformer of LTG should exist. In the three compounds and the two conformers for each of them, the more favourable protonation sites are <math>N_2\,\!</math> and <math>N_4\,\!</math>; these should then be the sites appropriate for interaction with a receptor and group valence reinforces the supposition. The molecular electrostatic potentials show that a region between the two chlorine atoms in LTG could be the site for an electrostatic interaction with a corresponding site in the receptor. The fluorine atom in A1 would play an equivalent role. A simple model for LTG-receptor interaction is proposed. A2 would have lesser agonist efficacy. Multicenter bond indices are related to aromaticity.
- Year
- 1997
- Number
- CBPF-NF-066/97
- Linked to a thesis
- No
- Linked to a grant
- No