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OJBTM

 Online Journal of Bioinformatics  

Established 1995

ISSN  1443-2250

 

 Volume 24 (2):57-64, 2023.


Binding energies and docking with PI3K inhibitors.

Awantika Shrivastava1, Durga Prasad K1, Archana Giri2

 

1Natco Research Centre, B-13, Industrial estate, Sanath Nagar, Hyderabad, 2Department of Biotechnology, JNTU, Kukatpally, Hyderabad, India.

 

ABSTRACT

 

Shrivastava A, Durga Prasad K, Giri A., Binding energies and docking with PI3K inhibitors, Onl J Bioinform., 24 (2):57-64, 2023. Monte Carlo simulation molecular docking free binding energy between receptor and ligand was determined. For scoring we used PI3K inhibitor binding energies of GDC-0941(PDB ID-3DBS), GDC-0980(PDB-ID-3TL5), GSK2125458(PDB-ID-3L08), BKM-120(PDB-ID -3SD5), CH 5132799(PDB-ID -3APC) and BEZ235 with Discovery Studio. We found that GDC-0941, GDC-0980 and GSK2125458 had optimal binding energy and scoring.

 

Keywords: Docking, virtual, binding, docking, energy.


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