JOURNAL OF DRUGS AND PHARMACEUTICAL SCIENCE
Integrity Research Journals
ISSN: 2705-2222
Model: Open Access/Peer Reviewed
DOI: 10.31248/JDPS
Start Year: 2016
Email: jdps@integrityresjournals.org
Probing the binding sites, global energy and molecular interactions between ponatinib, cabozantinib and sunitinib anticancer drugs with vascular endothelial growth factor
https://doi.org/10.31248/JDPS2017.007 | Article Number: A71237632 | Vol.1 (1) - October 2017
Received Date: 02 August 2017 | Accepted Date: 26 September 2017 | Published Date: 30 October 2017
Authors: Kalu Kalu Igwe* , Ifeanyi Edozie Otuokere and Okezie Victor Ikpeazu
Keywords: Cabozantinib, molecular interaction, ponatinib, sunitinib, vascular endothelial growth factor.
Global Energy, binding sites and molecular interactions between ponatinib, cabozantinib and sunitinib anticancer drugs with vascular endothelial growth factor was probed to find the best binding energy at the active site. The structures of ponatinib, cabozantinib and sunitinib were drawn and constructed using window based program of ArgusLab and ACDlab ChemSketch softwares. Docking studies were performed using the Patchdock and Firedock online software packages. The protein data bank (PDB) file of the crystal structure of vascular endothelial growth factor (VEGF) was subjected to refinement protocols. The interactive docking method was carried out for all the conformers of each compound in the selected active site. The docked compound was assigned a score according to its fit in the ligand binding pocket (LBP) and its binding mode. The docked complexes were interpreted using Molecular Molegro viewer software. The best binding energy (minimum energy) is -18.12 Kcal/mol, -21.63 Kcal/mol and -14.00 Kcal/mol for ponatinib, cabozantinib and sunitinib respectively. The negative value of the binding energy shows that ponatinib, cabozantinib and sunitinib can selectively inhibit vascular endothelial growth factor (VEGF).
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