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OJBTM

 Online Journal of Bioinformatics  

  Volume 16 (2): 144-155, 2015.


In silico model simulation docking of tyrosine kinase inhibiting leukemia quinazolines.

 

Raju Bathula, Shobha Rani Satla

 

Centre for Pharmaceutical Sciences, Institute of Science and Technology, JNTUH, Kukatpally, HYD-85. India

 

ABSTRACT

 

Bathula R, Rani Satla S., In silico model simulation docking of tyrosine kinase inhibiting leukemia quinazolines, Onl J Bioinform., 16 (2): 144-155, 2015. Acute myeloid Leukemia cancer of blood and bone marrow is characterized by abnormal proliferation of white blood cells. Genes regulating hematopoiesis affect susceptibility to leukemia. Tyrosine kinase plays an important role in cell proliferation and differentiation. We generated a 3D model of the enzyme using 1Z3S as a template and Modeller7v7, verified by Procheck and Verify 3D. After energy minimization, the 3D structure of tyrosine was compared with a template. Molecular docking of 6-thiogunaosine (6-TG) analogs was performed on the ATR1 model and inhibitors were selected based on docking performance. Results showed that residues GSN235, AsN257, and ILE289 in the enzyme were essential for hydrogen bonding with analogues. The data suggested that interactions of these residues may be necessary for stronger binding of tyrosine kinase with synthetized molecules.

KEY WORDS: Acute mylenoid Leukemia, Tyrosine Kinase, Modelling, Molecular Dynamics, Docking studies.


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