©2023-2034 All Rights Reserved. Online Journal of Bioinformatics . You may not store these pages in any form except for your own personal use. All other usage or distribution is illegal under international copyright treaties. Permission to use any of these pages in any other way besides the  before mentioned must be gained in writing from the publisher. This article is exclusively copyrighted in its entirety to OJB publications. This article may be copied once but may not be, reproduced or  re-transmitted without the express permission of the editors. This journal satisfies the refereeing requirements (DEST) for the Higher Education Research Data Collection (Australia). Linking: To link to this page or any pages linking to this page you must link directly to this page only here rather than put up your own page.

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.

MAIN

FULL-TEXT (SUBSCRIBE OR PURCHASE TITLE)