Structural Insight on the Activity of Type 1 Angiotensin II Peptide Antagonists Using MD Simulations

• Tipo: Artigo em Revista Científica Internacional
• Data: 2008

Autores

Marco A C Preto (Autor) Outra; Andre Melo (Autor) FCUP; Ligia M Rodrigues (Autor) Outra; Hernani L S Maia (Autor) Outra; Maria J Ramos (Autor) FCUP

Revista

Título: Journal of Physical Chemistry B

Vol. 112

Páginas: 13620-13628

ISSN: 1520-6106

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 0 Citações

Scopus - 0 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-003-VEG

DOI: 10.1021/jp802349w

Abstract (EN): Angiotensin II (AngII) is an octapeptide hormone, which plays a very important role in the blood pressure control mechanism. The excess production of this hormone is one of the main causes of hypertension illness. The antagonists for AngII Atl receptor constitute some of the most effective antihypertension drugs. In this work, both tested typel AngII antagonists as well as new modeled antagonists (obtained by substitution of nonspecific amino acids by noncode residues (Sarcosine (Sar) and several C-alpha,C-alpha-dialkylglycines)) were simulated in dimethyl sulfoxide (DMSO) using molecular dynamics (MD). A number of common structural characteristics were identified on the active (and potentially active) simulated analogs, which seem to be correlated with their antagonistic activity. Two of the designed analogs were proposed as possible antagonists.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9