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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
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.