Determination of the Inhibitory Capacity on HMG-CoA Reductase Enzyme by Statins Using Molecular Docking Method
Cristina Florescu, Luciana Teodora Rotaru, Renata Maria Văruț, Gabriela Raluca Grigorasi, Roxana Kostici, Daniela Ciobanu, Diana Carmen Cimpoesu · Revista de Chimie · 2018
Statins are a class of lipid-lowering medications that reduce cardiovascular disease and mortality in pacients who are at high risk. The molecular docking technique has become an increasingly important tool for drug discovery which help us understand the most stable conformations resulting from ligand-active site of the biological receptor interaction. Partial atomic charges was determined for each molecule showing that the interaction of statins with the receptor is through areas of increased electronic density. The present molecular docking study using Autodock 4.2 was conducted in order to achieve accurate predictions of the best way for bonding and minimum bonding energy, method being applied for five statins drugs as potential inhibitors of HMG-CoA reductase enzyme. The results highlight that simvastatin represent the best inhibitory drug of HMG-CoA reductase enzyme, because the complex simvastatin-enzyme has the lowest binding energy value.