Experimental, NBO, NLO and docking analysis of a novel ligand derived from vanillin and N(4)-methyl-N(4)-phenylthiosemicarbazide and its transition metal complexes

We present the synthesis, characterization, DFT, and docking studies of a Schiff base organic compound 2-{2-[(4hydroxy-3-methoxyphenyl)methylidene]hydrazinecarbonothioyl}-N-methyl-N-phenylhydrazine-1-carbothioa- mide. An integrated approach to experimentation and theory was used to investigate the structure and properties of the underlying study. A spectroscopic approach was used to determine the structure of the ligand. For computational studies, the Gaussian 09 program was used. The initial geometry of the molecule was drawn using the GAUSS-VIEW 5.0.9 program and has been optimized by using the DFT (B3LYP) method with the 6-31 + G (d, p) basis sets. The molecule has a 7-fold higher theoretical linear polarizability than urea. Additionally, it was observed that the molecule exhibited a greater rate of 7.7 times the first-order hyperpolarizability. At the same time, a molecular docking study of the compound was performed using the GLIDE Program. In this case, the ribonucleotide reductase-M-2 subunit was selected as a receptor molecule. Studies reveal that the ligand may be a potent inhibitor for the ribonucleotide reductase M-2 subunit protein (PDB ID: 2UW2). Furthermore, structural specifications of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) complexes of 2-{2-[(4-hydroxy-3-methoxyphenyl) methylidene]hydrazinecar bonothioyl}-N-methyl-N-phenylhydrazine-1-carbothioamide (H2L) has been discussed. Based on the magnetic moments and spectral data, the Co(II), Zn(II), and Cd(II) complexes are assigned a tetrahedral geometry. Cu(II) complexes are given square planar geometry while the Mn(II), Ni(II) complexes are given octahedral geometry.