New transition metal complexes of Co(II), Cu(II), Ni(II), Ag(I), Mn(II), VO(VI) and Pd(II) with the ligand (HL), 3-Amino-2-thioxo-1,2,3,5,6,7-hexahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one have been prepared and characterized via elemental analysis, molar conductivities, IR, NMR, electronic, magnetic measurements as well as X-ray structure analysis of HL. The results indicate that the geometrical arrangements of the metal complexes are either square planar, octahedral, square pyramidal or tetrahedral. Furthermore, the antioxidant, anticancer and the inhibition of the CIP2A, human cancerous inhibitor of Protein Phosphatase 2A (PP2A), have been carried out. The homology modelling was combined with quality estimation in order to have reliable model of CIP2A. AutoDock and Vina Methods were used for complexes and calculating binding free energies in order to identify the novel ligands of CIP2A. The results reveal that, all the complexes showed better and dose dependent anticancer activities compared to the ligand.

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