Conformational Properties and Energetic Analysis of Aliskiren in Solution and Receptor Site

• Published in: Molecular informatics Vol. 30; no. 11-12; pp. 973 - 985
• Main Authors: Politi , Aggeliki, Leonis, Georgios, Tzoupis , Haralambos, Ntountaniotis, Dimitrios, Papadopoulos, Manthos G., Grdadolnik , Simona Golic, Mavromoustakos , Thomas
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag 01.12.2011; WILEY‐VCH Verlag
• Subjects: Aliskiren; Conformational analysis; Molecular dynamics; NMR spectroscopy; Renin; Aliskiren; Molecular dynamics; Renin; NMR spectroscopy; Conformational analysis
• ISSN: 1868-1743; 1868-1751
• DOI: 10.1002/minf.201100077

Aliskiren is the first orally active, direct renin inhibitor to be approved for the treatment of hypertension. Its structure elucidation and conformational analysis were explored using 1D and 2D NMR spectroscopy, as well as random search and molecular dynamics (MD) simulations. For the first time, M...