Novel ((E)-((2-hydroxynaphthalen-1-yl)methylidene)amino)urea ligand and its Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes: Synthesis, characterization, molecular docking, and anti-cancer activities.

The ligand ((E)-((2-hydroxynaphthalen-1-yl)methylidene)amino)urea (HL) and its Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes have been synthesized and characterized by conventional spectroscopic methods, elemental analysis, molar conductivity, and thermal analysis. The complexes show that the ligand disposes of as tridentate anionic (ONO) donor via deprotonated (OH)ring, (C = N)azomethine, and (C = O) functions with a ratio of metal:ligand (1:2) with Mn(II) and Co(II) ions. While, in Ni(II), Cu(II), and Zn(II) complexes, HL acts as monobasic bidentate (NO) donor ligates through deprotonated (OH)ring and (C = N)azomethine with metal:ligand of 1:2. Zn(II) complex adopts tetrahedral and other complexes adopt octahedral geometry. DFT in the material studio package validates the geometry of ligand and metal complexes by measuring bond lengths and angles, HOMO, and LUMO. The thermodynamic and kinetic parameters were estimated from TGA-DTG curves. These complexes provide better activities against human prostatic cell line PC-3 than free ligand which is further verified by molecular docking studies. 3D and 2D molecular interaction of ligand, HL to inhibitory activity to the 2Q7I protein. Highlights: Synthesis of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) complexes of ligand (HL). Elemental analysis, molar conductivity, spectral methods (IR, UV-Vis., ESR, mass, and 1H NMR). The kinetic thermodynamic parameters (ΔE, ΔH, ΔS, and ΔG) are estimated from the TGA-DTG curves. Complexes provide better activities against human prostatic cell line PC-3 than the free ligand. Molecular docking of ligand and complexes with the receptor of prostate cancer (H874Y) hormone. [ABSTRACT FROM AUTHOR]