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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.