Journal :   Asian Journal of Research in Chemistry

Volume No. :   5

Issue No. :  3

Year :  2012

Pages :   386-389

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Molecular Docking and Toxicity Analysis of Novel Atorvastatin Structural Analogues with HMG-CoA Reductase



Address:   Jaya Tripathi1*, Manoj Kumar Mahto2, Divya R.3, Prof. M. Bhaskar4, Sajad Shahbazi5
1Aravinda Biosolutions Pvt. Ltd., Hyderabad, A P, India
2Dept. of Bioinformatics (Biotechnology), Acharya Nagarjuna University, Guntur, AP, India
3Dept. of Bioinformatics, Gulbarga University, Karnataka, India
4Dept. of Zoology, Sri Venkateswara University, Tirupati, AP, India
5Dept. of Biotechnology, Kakatiya University, Warangal, AP, India
*Corresponding Author
DOI No:

ABSTRACT:
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.
KEYWORDS:
Cardiovascular disorders, HMG-CoA, Atorvastatin, ABDD, Docking studies, Toxicity Profile.
Cite:
Jaya Tripathi, Manoj Kumar Mahto, Divya R., Prof. M. Bhaskar, Sajad Shahbazi. Molecular Docking and Toxicity Analysis of Novel Atorvastatin Structural Analogues with HMG-CoA Reductase. Asian J. Research Chem. 5(3): March 2012; Page 386-389.
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