Abstract
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.