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OJBTM

 Online Journal of Bioinformatics © 

 Volume 14 (2): 258-273, 2013. 


Identification  of  PI3K inhibitor scaffold based on ligand and receptor pharmacophore model.

 

Awantika Shrivastava , K Durga Prasad 1* and Archana Giri 2

 

Natco Research Centre, B-13, Industrial estate, Sanath Nagar, Hyderabad, Department of Biotechnology, JNTU, Kukatpally, Hyderabad, India

 

ABSTRACT

 

Shrivastava A, Prasad KD, Giri A Identification  of  PI3K inhibitor scaffold based on ligand and receptor pharmacophore model. Onl J Bioinform., 14 (2): 258-273, 2013. PI3K is considered as a potential cancer target. Identification  of  PI3K inhibitor scaffold based on ligand and receptor pharmacophore model is described. X-ray crystallographic data of PI3k in complex diverse inhibitors generated 4 structure–based pharmacophore models. Once validated, the models were selected on best fit and used to retrieve hits from databases with novel chemical scaffolds. Drug-like hit compounds were subjected to molecular docking using Ligandfit . Three structurally diverse compounds with high Ligandfit  score and binding affinity for several crystal structures of PI3k were selected as final products which could be used to design PI3K inhibitors. 


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