Bioactive Semicarbazones and their metal Synergy

The new compound, thiosemicarbazonse, and its metal complexes were synthesized. The compounds were characterized by analytical methods and various spectroscopic (infrared, magnetic, thermal, 1H, 13C NMR, electronic, and ESR) tools. The applications, moreover, include the computational details of theoretical calculations (DFT) for complexes. The compounds were subjected to antimicrobial, antioxidant, antidiabetic, anticancer, and ROS studies, as well as EGFR-targeting molecular docking analysis. Quantum chemical computations were made using density functional theory (DFT), B3LYP functional, and 6-311++G(d,p) basis set to determine optimized structure parameters, general valence force field, harmonic vibrational frequencies, potential energy distribution, infrared and Raman intensities, NLO properties, frontier molecular orbital parameters, and NBO characteristics. Its time-dependent variant (TD-DFT) was used to calculate the oscillator strengths and absorption maxima (¿max) in DMSO-d6 as a solvent, of various electronic transitions. The calculations showed that the molecules under investigation were good for NLO applications, which was supported by NBO analysis.