Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseases.
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.
Politi
Aggeliki
A
Capodistrian Athens University, Department of Chemistry, Zographou, 15771 Athens, Greece.
Durdagi
Serdar
S
Moutevelis-Minakakis
Panagiota
P
Kokotos
George
G
Papadopoulos
Manthos G
MG
Mavromoustakos
Thomas
T
D001665:Binding Sites; D002318:Cardiovascular Diseases / Q000188:drug therapy; D003198:Computer Simulation; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D012083:Renin / Q000737:chemistry / Q000378:metabolism*; D000092502:Renin Inhibitors
D004791:Enzyme Inhibitors; D012083:Renin; D000092502:Renin Inhibitors