In silico Exploration of Interaction Profile of Fructan 6G-Fructosyltransferase (6G-FTT) Enzyme with its Substrate 1-Kestose From Cichorium Intybus in Order to Determine Active Site of this Conjugation

Abstract

Abstract: Chicory, or ‘Cichorium intybus’, is an erect perennial herb that can be used to treat a variety of diseases, including enteric sickness, diabetes, haemorrhoids, malaria, allergies, digestive issues, and more. The enzyme, called 6G-FFT, uses 1-kestose as a substrate for the synthesis of the more complex and branched fructans. To understand the residues involved in this conjugation reaction between 6G-FFT and 1-kestose, molecular docking study was performed. The amino acids ASP157, ASP33, SER32, TRP57, GLU211, ASP244, and GLU117 of the 6G-FFT protein showed a good interaction with the ligand by SP (Standard Precision) docking studies. Results for XP (Extra Precision) docking studies also suggest the amino acids THR153, GLU117, ASP244, GLU211, TRP57, ASP33 and ASP157 interact with the docking score of -10.6 Kcal/mol. Among these interacting amino acids, GLU117, ASP244, GLU211, TRP57, ASP33, and ASP157 were found to be common in both methods. This in silico study will be beneficial for further exploring conjugation reactions in Cichorium intybus.