1 Department of Biotechnology, Sahrdaya College of Engineering and Technology, Kodakara-680684, Thrissur, India;
2 R&D Centre, Bharathiar University, Coimbatore, Tamilnadu, 641046, India;
3 Department of Biotechnology, Manipal
Institute of Technology, Manipal 576104, Karnataka, India
Inositol hexakisphosphate is known to be the phosphorous reserve in plants particularly in the seeds. Though it
has been known for its antinutrient properties for many years, recent research shed light to reveal it as a novel anticancer
agent. Hence the present study investigates the drug-likeness of phytic acid and its analogues through bioinformatics
methods. Two potential cancer drug targets such as mitogen activated kinase and inositol 1,4,5-triphosphate receptor are
included in the study. Out of 50 selected analogues of phytic acid, 42 structures interact well with the chosen drug targets.
The best interacting structures are 1-diphosinositol pentakisphosphate and 2,3,4,5,6-pentaphosphonooxycyclohexyl
dihydrogen phosphate. For both of these structures, the negative binding energy obtained was -49.5 KJ/mol; this affirms
the stability of the complex. ADME properties are also predicted to assess the drug-like properties of the compounds. The
structure activity relationship model is generated for 12 compounds with experimental IC50 values.
open-access license: This is an open access article licensed under the terms of the (https://creativecommons.org/licenses/by/4.0/legalcode), which permits unrestricted, noncommercial
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