Molecular Docking and Toxicity Analysis of Novel Atorvastatin Structural Analogues with HMG-CoA Reductase
Jaya Tripathi, Manoj Kumar Mahto, Reguri Divya, M. Udaya Bhaskar, Sajad Shahbazi · Asian Journal of Research in Chemistry · 2012
This study aims to design a potent drug for cardiovascular disorders in which HMG-CoA is the main target. Analogue based Drug Design (ABDD) approach was used and six Atorvastatin analogues have been designed on the basis of their drugability, observed by an online tool ‘Osiris’. All analogues have been minimized with a commercial software Hyperchem 8.0 and then been docked against the target i.e. enzyme HMG-CoA reductase, with Gold 3.01 docking tool. Docking studies of designed analogues shows that the -CH2CH2CH3 and -Cl substituents of Atorvastatin that were designed by modification at Fluorine atom of drug molecule are showing maximum binding affinity with target. Toxicity studies results for these analogues have also been found favorable.