--- title: "Crucial Effect of Hydration in a Model for the Antiepileptic Vigabatrin and the Prosthetic Group Interaction • CBPF Index" description: "CBPF INDEX is the system that tracks the scientific and technological output of CBPF. It lists the articles, books, technical reports and other publications of the whole CBPF community." canonical_url: "https://index.cbpf.br/en/publicacoes/6ad2a767639f62b11adbb423" locale: en meta: "og:description": "CBPF INDEX is the system that tracks the scientific and technological output of CBPF. It lists the articles, books, technical reports and other publications of the whole CBPF community." "og:image": "https://index.cbpf.br/_og/d/c_Item%2Ctitulo_Crucial%2BEffect%2Bof%2BHydration%2Bin%2Ba%2BModel%2Bfor%2Bthe%2BAntiepileptic%2BVigabatrin%2Band%2Bthe%2BProsthetic%2BGroup%2BInteraction%2Ctipo_Physics%2BNote%2Ccor_~I2E4MmMwMA%2Cautores_~TWFyaW8gR2lhbWJpYWdpOyBNeXJpYW0gU2VncmUgZGUgR2lhbWJpYWdpOyBNLiBPLiBOZXRv%2Cdetalhe_2001%2Csecao_Publications%2Cp_Ii9lbi9wdWJsaWNhY29lcy82YWQyYTc2NzYzOWY2MmIxMWFkYmI0MjMi%2Cs_XeRiFC6hVR8RNT4F.png" "og:image:height": "600" "og:image:type": image/png "og:image:width": "1200" "og:title": "Crucial Effect of Hydration in a Model for the Antiepileptic Vigabatrin and the Prosthetic Group Interaction • CBPF Index" "twitter:image": "https://index.cbpf.br/_og/d/c_Item%2Ctitulo_Crucial%2BEffect%2Bof%2BHydration%2Bin%2Ba%2BModel%2Bfor%2Bthe%2BAntiepileptic%2BVigabatrin%2Band%2Bthe%2BProsthetic%2BGroup%2BInteraction%2Ctipo_Physics%2BNote%2Ccor_~I2E4MmMwMA%2Cautores_~TWFyaW8gR2lhbWJpYWdpOyBNeXJpYW0gU2VncmUgZGUgR2lhbWJpYWdpOyBNLiBPLiBOZXRv%2Cdetalhe_2001%2Csecao_Publications%2Cp_Ii9lbi9wdWJsaWNhY29lcy82YWQyYTc2NzYzOWY2MmIxMWFkYmI0MjMi%2Cs_XeRiFC6hVR8RNT4F.png" --- > Index of every page on this site: [llms.txt](https://index.cbpf.br/llms.txt) **Physics Note****Published** # **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 [**Download PDF **0.2 MB](https://index.cbpf.br/files/publicacao/6ad2a767639f62b11adbb423/pdf) [**Contact owner**](mailto:apub@cbpf.br?subject=Crucial%20Effect%20of%20Hydration%20in%20a%20Model%20for%20the%20Antiepileptic%20Vigabatrin%20and%20the%20Prosthetic%20Group%20Interaction) ## **Publication details**
Authors
Mario Giambiagi; Myriam Segre de Giambiagi; M. O. Neto
Type
Physics Note
Status
Published
Publication date
2001
Description
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.
Year
2001
Number
CBPF-NF-050/01
Linked to a thesis
No
Linked to a grant
No
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