Binding performance of phytochemicals with mutant threonine-protein kinase Chk2 protein: An in silico study

摘要

The checkpoint kinase-2 (CHEK2) belongs to protein kinase super family. It regulates the checkpoint capture through phosphorylation in cell cycle and inhibit the activity of CDC25A, CDC25B and CDC25C genes. Herein, we analyzed the binding site and binding energy of the protein with different phytochemicals. In the present work, we have studied the structural stability of mutant FHA domain of CHEK2 encoded protein as well as binding mechanism with bosutinib drug and phytochemicals likes epigallocatechin and epicatechin by molecular docking. From the molecular docking study it was found that, phytochemicals have highest binding energy with mutant FHA domain of CHEK2 encoded protein as compare to bosutinib drug. Both the studied phytochemicals showing inhibitory effects against mutant CHEK2 encoded protein.