Synthesis, Characterization, PXRD Studies, Theoretical Calculation, and Antitumor Potency Studies of a Novel N,O-Multidentate Chelating Ligand and Its Zr(IV), V(IV), Ru(III), and Cd(II) Complexes

A new series of Zr(IV), V(IV), Ru(III), and Cd(II) complexes with the ligand N-((5-hydroxy-4-oxo-4H-pyran-3-yl)methylene)-2-(p-tolylamino)acetohydrazide (H2L) have been prepared. FT-IR, 1H-NMR, electronic spectra, powder X-ray, thermal behavior methods were applied to elucidate structural composition compounds. Geometry optimization for all synthesized compounds was conducted using Gaussian09 program via DFT method, obtain optimal structures essential parameters. Moreover, antibacterial antitumor activity its studied, where complex acquires probably best followed by Ru(III) towards bacterial species than others when ampicillin gentamicin used as standard drugs. The exhibited interestingly potential against MCF-7 breast cancer cell line. cytotoxicity has arranged follow order: > Zr(IV) V(IV) ligand. Molecular docking performed on active site ribosyltransferase obtained good results. Structure-based molecular is identify a therapeutic inhibitor NUDT5.