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Online Journal of Bioinformatics©
Volume 24 (1):13-25, 2023.
In silico isoform inhibitors for class I pan P13K therapeutics toxicity.
Awantika Shrivastava1, K Durga Prasad 1, Archana Giri 2
1Natco Research Centre, B-13, Industrial estate, Sanath Nagar, Hyderabad, 2Department of Biotechnology, JNTU, Kukatpally, Hyderabad, India
Shrivastava A, Prasad KD, Giri A., In silico isoform inhibition for class I pan P13K therapeutics toxicity, Onl J Bioinform., 24 (1): 13-23, 2023. Class I Pan PI3K therapeutic inhibitors were found to induce toxicity in clinical trials. However, isoform inhibitors may reduce or prevent toxicity. We report In silico docking and binding isoform inhibitors GS-1101 over Class I PI3K GDC-0941, WORTMANNIN & LY294002. GS-1101 were docked to binding site of isoforms 3DBS (p110 Gamma), 2Y3A (pI3k BETA), 2WXP (PI3K DELTA) & 4A55 (P110 Anthocyanin ALPHA) and then compared docking with Class I Pan PI3K GDC-0941 inhibitor. Docking of GS-1101 bound to all PI3K isoforms was subjected to molecular dynamics studies.
Keywords- Molecular docking studies, sequence Analysis, PI3K, ligandfit.
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