The synthesis, characterization, dft and docking calculations of imidazolidine-2-thione derivatives

In the first part of this study; Benzoyl, benzyl, mannich and oil acid derivatives of the imidazolidin-2-thione compound were synthesized. In the second part of the study; the structures of the molecules are clarified by FT-IR and NMR techniques. Theoretical calculations of the compounds have been done by using Gaussian 09 with DFT techniques. Theoretical NMR, FT-IR spectrums, HOMO and LUMO orbital energies, Mulliken charges, NBO and MEP analyses, HOMO-1 and LUMO+1 orbital energies for molecular activity have been done by using Gaussian 09 with DFT techniques. The compatibility of the theoretical NMR and FT-IR with experimental values has been investigated. Besides, all of the synthesized compounds potential activities to MCF-7 cancer cell lines have been determined with 1S9J protein code by using Autodock Vina program.