Nota de FísicaPublicado
Crucial Effect of Hydration in a Model for the Antiepileptic Vigabatrin and the Prosthetic Group Interaction
Mario Giambiagi; Myriam Segre de Giambiagi; M. O. Neto
2001
Dados da publicação
- Autores
- Mario Giambiagi; Myriam Segre de Giambiagi; M. O. Neto
- Tipo
- Nota de Física
- Status
- Publicado
- Data de publicação
- 2001
- Descrição
- The feasibility of a model regarding the first step of the interaction between the antiepileptic VGB <math>(\gamma\,\!</math> - vinyl GABA <math>)\,\!</math> and the prosthetic group PLP (pyridoxal phosphate) is studied. In this model, <math>C\gamma H\,\!</math> in VGB is oriented towards the center of the PLP ring previous to a Schiff base formation between them. Hydration is mimicked through molecular mechanics first and molecular dynamics afterwards, both with the Amber force field. The first hydration shell of six water molecules is shown to play a crucial role. Hydrogen bonds are formed between them and a) the carboxyl VGB group; b) the phosphate PLP group. The corresponding 3-center MO bond indices have, accordingly, significant values.
- Ano
- 2001
- Número
- CBPF-NF-050/01
- Vínculo com tese
- Não
- Vínculo com bolsa
- Não