1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Molecular docking of HMG-CoA reductase and inhibitory effect of new derivatives of atorvastatin on this enzyme
Paper ID : 1267-ICB10
Authors:
Shiva Najafi *1, Hajar Sirous2
1Ph.D student of Biochemistry, Department of Biochemistry, Faculty of Basic Sciences, Falavarjan Branch, Islamic Azad University, Isfahan, Iran
2Bioinformatics Research Center, School of Pharmacy and pharmaceutical Sciences, University of Medical Science, Isfahan, Iran
Abstract:
Introduction:In the intracellular mevalonate cycle, HMG-CoA reductase catalyzes the conversion of HMG-CoA to mevalonate. Mevalonate's metabolic pathway is a very important metabolic pathway in eukaryotes and many bacteria that eventually produce many important compounds such as cholesterol, Isoprenoids and terpenes such as lycopene. All animal cells produce cholesterol at a rate of production that varies in cell type and organ function. About 20-25% of daily cholesterol production occurs in the stomach, other organs with a higher production rate include the intestines, adrenal glands and reproductive organs. The intracellular synthesis begins after a acetyl CoA molecule and a aceto acetyl CoA-1 molecule, which is hydrated to form 3-hydrogen-3methylglutaryl CoA1 (HMG-CoA). This molecule is then reduced to mevalonate by the HMG-CoA enzyme. This reaction has a slow rate, is a recoverable step in cholesterol synthesis and is the site of action for statins [1], [2].
Description:As we know HMG-CoA reductase is inhibited by the statins family drugs. This enzyme, encoded by PDB ID: 1HWK, via homo saponins taxonomy is inhibited by atorvastatin. This drug inhibits this enzyme by blocking the active site of the enzyme and establishing hydrogen and ionic bonds with the amino acids in the active site, eventually reducing cholesterol. The aim of this project was to investigate the novel derivatives of atorvastatin and the HMG-CoA reductase inhibition [3].

Discussion and conclusion:After drawing the structure of the new atorvastatin derivatives by Marvin Sketch software and examining the amount of energy and its binding to the HMG-CoA reductase enzyme by Auto Dock Tools software, it was concluded that the new atorvastatin derivatives also inhibited the enzyme with high efficiency and inhibiting the active site of the enzyme, it inhibits it.
Keywords:
HMG-CoA, Atorvastatin, Auto Dock Tools, Cholesterol
Status : Paper Accepted (Poster Presentation)