Detalhes da Produção

Tipo	Artigo Publicado
Grupo	Produção Bibliográfica
Descrição	CASTRO, C. F. S. ; FORTES, Carlos Camiza ; NEVES, Francisco de Assis Rocha ; SIMEONI, Luiz Alberto. ONIOM Study of the 4?-Hydroxyl Hydrogen Bond Acceptor/Donor Group Nature in Thyromimetics. Journal of Molecular Structure. Theochem, v. 813, p. 57-62, 2007.
Autor	Carlos Frederico de Souza Castro
Ano	2007

Informações Complementares

Ano do artigo	2007
Descricão e Informacões Adicionais	b1-Selective thyroid receptor agonists constitute a therapeutic possibility as antiobesity and lipid-lowering agents. Thyroid receptor models were constructed from crystallographic structures and the acceptor/donor nature of 40-hydroxyl group was investigated by the ONIOM method. All binding energies determined indicated the preference for the protonated form of amino acid residue His381. Theoretical results confirmed experimental findings that the 40-position requires a hydrogen bond acceptor/donor group. It also indicates that it should be an acceptor of hydrogen bond as amino acid residue His 381 is preferentially protonated. Also seem to indicate 40-amino substituted thyromimetics as promising candidates for TR agonists, picturing them as possible alternatives to 40-phenolic classical thyromimetics. 40-amino substituted thyromimetics have displayed the closest interaction with protonated residue His 381 and the most stable ligand?LBD model system complex. This provides insight upon the design of novel TR agonists.
Divulgacão Científica	NAO
DOI	10.1016/j.theochem.2007.02.042
Homepage do Trabalho	[doi:10.1016/j.theochem.2007.02.042]
Idioma	Inglês
ISSN	01661280
Meio de Divulgação	VARIOS
Natureza	COMPLETO
Página Final	62
Página Inicial	57
Relevância	SIM
Título do Artigo	ONIOM Study of the 4?-Hydroxyl Hydrogen Bond Acceptor/Donor Group Nature in Thyromimetics
Título do Períodico ou Revista	Journal of Molecular Structure. Theochem
Volume	813