title: Drug-likeness of Phytic Acid and Its Analogues.
abstract: 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.
authors.affiliation: Department of Biotechnology, Sahrdaya College of Engineering and Technology, Kodakara-680684, Thrissur, India; ; R&D Centre, Bharathiar University, Coimbatore, Tamilnadu, 641046, India;
authors.forename: Amitha
authors.initials: A
authors.lastname: Joy
authors.affiliation: Department of Biotechnology, Manipal Institute of Technology, Manipal 576104, Karnataka, India.
authors.forename: S
authors.initials: S
authors.lastname: Balaji
keywords: Analogues; binding energy; bioactivity; docking; druglikeness; phytic acid