Docking, Simulation Studies of Desulphosinigrin - Cyclin Dependent Kinase 2, an Anticancer Drug Target
Marimuthu Krishnaveni · 2015
Cancer is a disease which causes death. Cyclin dependent kinases occupy a major role in the diagnosis and treatment of cancer. Desulphosinigrin a phytochemical from Soymida febrifuga seeds identified through GC-MS was used as a ligand and its inhibitory activity towards cyclin dependent kinase was observed by means of docking and simulation studies. Docking studies revealed the IC 50 value of Desulphosinigrin was 15.91 micro Molar and its binding energy was -6.55 Kcal/mol. Both the docked protein ligand complexes were refined and stabilized by molecular dynamic simulation studies in Desmond’s. The simulation results, potential energy, and RMSD graph showed the protein ligand complexes are stabilization for 10n sec.