Molecular Modelling and Docking Studies of Some Marine Natural Products as Lead for Anti-Cancer
Inhibitors of Glycogen synthase kinase 3 beta are greatly useful for the treatment of cancer. Drug receptor interactions are being observed by Molecular docking studies. Some of the marine natural compounds like Dolastatin 15, Kahalalide F, Ara-A, Bromosphaerone, Cribrostatin 3, Spongiadiol and Pestalone have been selected and the existing anti cancer drug, HEPES [4-[2-hydroxyethyl]-1-piperazineethanesulfonic acid] has also been selected. These compounds have been screened through High throughput virtual screening (HTVS) method by extra precision mode for its anti-cancer activity. From the HTVS results, four marine natural compounds - Dolastatin 15, Ara-A, Spongiadiol and Pestalone, and the existing anti cancer drug, HEPES have also been selected on the basis of minimal glide energy and minimum docking score. Induced fit docking (IFD) studies has been carried out for those compounds and interactions have been noted. From the results of Induced fit docking studies, Dolastatin 15 has minimum docking score and minimum glide energy compared to other marine compounds and also the existing drug, HEPES. Pymol and ligplot picture have been drawn for the target protein, Glycogen synthase kinase 3 beta with Dolastatin 15 and HEPES for the determination of interaction. Dolastatin 15 has good affinity towards the active pockets. Thus it is the finest target for the treatment of cancer. Interaction studies were carried out by using Schrodinger suite.