Authors: Amitha Joy; S. Balaji
Addresses: Department of Biotechnology, Sahrdaya College of Engineering and Technology, Kodakara-680684, Thrissur, India; Research Scholar, R&D Centre, Bharathiar University, Coimbatore 641046, Tamilnadu, India ' Department of Biotechnology, Manipal Institute of Technology, Manipal University, Manipal 576104, Karnataka, India
Abstract: Inositol hexakisphosphate is known to be the phosphorous reserve in plants particularly in the seeds. Although it has been known for its anti-nutrient properties for many years, recent research shed light on its anticancer properties. Hence, the present study focuses on probable protein targets of phytic acid (PA) through computational methods. Anticancer targets of Regorafenib (23 targets) along with two more protein targets such as mitogen-activated kinase and inositol 1,4,5-trisphosphate receptor were included in the study. Docking studies were performed with PA along with regorafenib (as a reference inhibitor) for the selected targets and sorted out the best conformations based on minimum free energy of binding. The best rank was obtained for inositol 1,4,5-trisphosphate receptor (−5.02 Kcal/mol) and the least scored one was discoidin domain-containing receptor 2 (−1.56 Kcal/mol). The binding site interactions and affinities of PA were computed and presented.
Keywords: phytic acid; anticancer drug targets; molecular docking; binding energy; cancer drugs; inositol hexakisphosphate; proteins; inhibitors; protein targets.
International Journal of Computational Biology and Drug Design, 2017 Vol.10 No.1, pp.49 - 62
Received: 24 May 2016
Accepted: 19 Sep 2016
Published online: 07 Mar 2017 *