Insilico predictions of inhibitors of novel statin structural analogues with HMG-CoA reductase

S. Allimalarkodi, T. Sudha, V.

Abstract

This paper deals to design a potent drugs for cardiovascular disorders in which HMG Co A is the main target. Objective of our study is to optimize the activity of statin group of drugs against HMG - CoA reductase. : Statin groups like Simvastatin, Lovastatin, Fluvastatin and Atorvastatin are selected for this study. Malegro Virtual Docking (MVD) was used for statin analogues have been designed on the basis of their closest interaction of the native co crystallized protein ligand. All statin analogues have been showed with commercial software Malegro Virtual Docking trial version software and then docked against the target enzyme 1HWA, 1CQP, 1HWI, 1HWKrespectively. Docking studies of designed statin analogues showed conformer generation on all molecules. Similar compounds having 4168, 4144, 158, and 5199conformers are Simvastatin, Lovastatin, Fluvastatin and Atorvastatin respectively. Statins were designed by interaction of hydrogen bond with their respective target site. A molecule showing highest hydrogen bond energy with target was considered as probable potent drug which further needs to be evaluated in laboratory.