Synthesis of novel VO (II)-thaizole complexes; spectral, conformational characterization, MOE-docking and genotoxicity

New VO (II)-thaizolyl hydrazine complexes were synthesized and characterized by analytical, spectral and theoretical techniques. Bi-nuclear complexes were suggested for all synthesizes upon neutral poly-dentate mode of bonding. UV–Vis and EPR spectra, proposed two structural geometries as, square-planer and octahedral. TGA confirmed the contribution of solvent molecules through physical and/or coordinate-bonding. XRD parameters calculated, displayed outstanding nanometer-sizes for all nano-crystalline compounds, which suffering slight imperfections. Also, SEM images showed, spherical-shape that observed for most topographic particulates. Conformational study executed for all new synthesizes, demonstrated their optimized structural-forms. Furthermore, important physical parameters were computed that predict essential characteristics as, biological efficiency. Predictable parameters as softness and electrophilicity, point to priority of VO (II)-4d complex. Genotoxic study, was already examined, for all new synthesizes, against CT-DNA and displayed complete deterioration for DNA, by influence of most tested compounds. Moreover, MOE-docking technique, was executed against receptors of Y-family DNA-polymerase (4irk) and Key-Enzyme Linking-Metabolic Inflammation (4cyf). This docking study displayed the following ascending order; VO (II)-4c,4irk ˃ VO (II)-4d,4cyf ˃ VO (II)-4c, 4cyf ˃ VO (II)-4b, 4cyf, based on scoring-energy values. This study concluded with promising prediction of these complexes in relation to DNA-polymerase as well as inflammation enzyme that compared with known anti-inflammatory drug (meloxicam).