Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases

Aggeliki Politi; Serdar Durdagi; Panagiota Moutevelis-Minakakis; George Kokotos; Manthos G Papadopoulos; Thomas Mavromoustakos

doi:10.1016/j.ejmech.2009.03.040

Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases

Eur J Med Chem. 2009 Sep;44(9):3703-11. doi: 10.1016/j.ejmech.2009.03.040. Epub 2009 Apr 8.

Authors

Aggeliki Politi¹, Serdar Durdagi, Panagiota Moutevelis-Minakakis, George Kokotos, Manthos G Papadopoulos, Thomas Mavromoustakos

Affiliation

¹ Capodistrian Athens University, Department of Chemistry, Zographou, 15771 Athens, Greece.

PMID: 19410337
DOI: 10.1016/j.ejmech.2009.03.040

Abstract

For the first time, a set of renin inhibitors were subjected to the 3D QSAR/CoMFA and CoMSIA studies. The utility of renin inhibitors in the treatment of cardiovascular diseases has not been fully explored yet. At the moment, aliskiren is the first and only existing renin inhibitor in the drug market. The performed 3D QSAR/CoMFA and CoMSIA in combination with docking studies included aliskiren and 37 derivatives possessing a wide variety of bioactivity. The obtained results may aid in the design of novel bioactive renin inhibitors.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Binding Sites
Cardiovascular Diseases / drug therapy
Computer Simulation
Drug Design
Enzyme Inhibitors / chemistry*
Enzyme Inhibitors / pharmacology*
Humans
Models, Molecular
Molecular Structure
Protein Binding
Quantitative Structure-Activity Relationship
Renin / antagonists & inhibitors*
Renin / chemistry
Renin / metabolism*

Substances

Enzyme Inhibitors
Renin