Synthesis and Characterization of N-((6-methylpyridin-2- yl)carbamothioyl)thiophene-2-carboxamide and its Co(II), Ni(II) and Cu(II) Complexes: Calculation of the Molecular Orbitals and Antioxidant and Antitumor Activities

Abstract

N-((6-methylpyridin-2-yl)carbamothioyl)thiophene-2-carboxamide, C12H11N3OS2 (HL)and its Co(II), Ni(II) and Cu(II) complexes (ML2 type) have been synthesized and characterized by elemental analysis, FT-IR ,1H-NMR and HR-MS methods. In addition, HL was characterized by single crystal X-ray difraction method. The HL crystallizes in the monoclinic crystal system with P 1 21/c 1 space group, Z=4, a=7.2326(8) Å, b=18.3492(16) Å, c=9.7724(9) Å. The [ML2] complex structures were optimized using B97D/TZVP level. Molecular orbitals of HL ligand was calculated at the same level. Antioxidant activity of the complexes were measured by using the DPPH and ABTS assays. Anticancer activity of the complex were studied MTT assay in MCF-7 breast cancer cells.