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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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