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

• Type: Article in International Scientific Journal
• Date: 2008

Authors

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

Journal

Title: Journal of Physical Chemistry B

Vol. 112

Pages: 13620-13628

ISSN: 1520-6106

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 0 Citations

Scopus - 0 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9