Journal :   Asian Journal of Research in Chemistry

Volume No. :   5

Issue No. :  1

Year :  2012

Pages :   153-158

ISSN Print :  0974-4169

ISSN Online :  0974-4150


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Insilico Analysis and Docking of Imatinib Derivatives Targeting BCR-ABL Oncoprotein for Chronic Myeloid Leukemia



Address:   M. Sravani1*, N. Duganath1, Deepak Reddy Gade1 and Sandeep Reddy C.H.2
1Dept. of Pharmaceutical Chemistry, Jawaharlal Nehru Technological University - OTRI, Anantapur. AP, India.
2Dept. of Pharmacology, MLR Institute of Pharmacy, Dundigal, Hyderabad, AP, India.
Corresponding author
DOI No:

ABSTRACT:
The Bcr-Abloncoprotein with constitutive tyrosine kinase activity plays a pivotal role in the pathogenesis of chronic myeloid leukemia (CML), therefore being an ideal target for the drug development. Imatinibmesylate, a selective tyrosine kinases inhibitor (TKI), has excellent efficacy in the treatment of chronic myeloid leukemia. It has opened the way to the development of additional TKIs against chronic myeloid leukemia, including nilotinib and dasatinib. In this study, computational methods are used to design novel imatinib derivatives and evaluated them for interaction with the Bcr-Abloncoprotein through insilico analysis by using Hyperchem 8.0, Gold 3.01 docking software. Here, from the results, it is reported that 1, 14, 26, ligands are having dock score near to imatinib and modifications to these ligands may result in better ligands than imatinib. The results of Toxicity studies also supported 1, 14, 26, better drug-likeness properties. Ligand 4 has shown higher affinity and better interaction with Bcr-Abloncoprotein than imatinib and any other newly designed molecules, but it had shown mutagenicity and irritancy.
KEYWORDS:
Chronic Myeloid Leukemia, Tyrosine Kinase Inhibitors, Bcr-Abloncoprotein, Imatinib, Molecular docking.
Cite:
M. Sravani, N. Duganath, Deepak Reddy Gade, Sandeep Reddy C.H.. Insilico Analysis and Docking of Imatinib Derivatives Targeting BCR-ABL Oncoprotein for Chronic Myeloid Leukemia. Asian J. Research Chem. 5(1): January 2012; Page 153-158.
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