Design, Synthesis, and In Silico-Guided Evaluation of Novel S-Alkylated Thiohydantoins as Potent Anticancer Agents

Abstract In this paper, novel Dichloro (2-(1-anthracene-9-ylmethyl)-1H-1,2,3-triazol-5-yl) pyridin) Cu(II) & polymeric Dichloro (2-(1-anthracene-9-ylmethyl)-1H-1,2,3-triazole-5-yl) pyridin) Cd(II) complex compounds has been designed & characterized via UV-Visible, infra-red (IR), & ¹H, ¹³C NMR spectroscopic methods, organized with X-ray, fluorescence spectroscopy, electrochemistry, conductivity, mass spectrometry, and magnetic susceptibility measurements. Density functional theory (DFT) theory employed as useful in proof the structures of the ligand L (an-triazole-py)), metal ion complex compounds & examine the quantum chemical properties of this complex. X-ray diffraction demonstrated that the cadmium ion coordinates to the N3 atom of the triazolyl group & N atom of pyridine nucleus, forming five-membered ring. The donating ability of N3-triazolyl is stronger than that of the N-pyridine, due to the shorter Cd–N (triazole) bonds length compared with the Cd–N-pyridine bond, The collective results alongside with the DFT estimations shown a 1:2 (Metal:Ligand) stoichiometric ratio & the complex compounds framed with geometries [Cu(II)( an-triazole-py)₂Cl₂] and [Cd(II) )( an-triazole-py)₂Cl₂].