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 Online Journal of Bioinformatics  

  Volume 15 (2): 168-177, 2014.

Molecular dynamic differences between isoform specific and class I PI3K inhibitors


Awantika Shrivastava, K Durga Prasad1 and Archana Giri2


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


Shrivastava A, Prasad KD, Giri A., Molecular dynamic differences between isoform specific and class I PI3K inhibitors, Onl J Bioinform., 15 (2): 168-177, 2014. Class I Pan PI3K inhibitors are toxic but isoform specific inhibitors of the same compound may not be. Differences between isoform specific inhibitor GS-1101 over Class I PI3K GDC-0941, WORTMANNIN & LY294002. GS-1101(IDEALISISB) were docked in the binding site of 4 different isoforms 3DBS (p110 Gamma), 2Y3A (pI3k BETA), 2WXP (PI3K DELTA) & 4A55 (P110 ALPHA) and compared with docking of Class I Pan PI3K GDC -0941 vs. isoform specific inhibitor. The bound conformation of the isoform specific inhibitor was predicted by molecular dynamics.


Keywords- Molecular docking studies, sequence Analysis, PI3K, ligandfit.