Synthesis, Characterization for New Nanometric VO(II)–Thioacetanilide Complexes by, Spectral, Thermal, Molecular Computations and DNA Interaction Study Beside Promising Antitumor Activity

Abstract

A novel series, of thioacetanilide derivatives (4a–e), was synthesized and fully characterized. Their corresponding VO(II) complexes, were prepared and inspected by all analytical, spectral and computational techniques. From IR spectral analysis, poly dentate mode of bonding, was proposed for all organic ligands towards two central atoms. The octahedral arrangement configuration, was suggested for all complexes, based on; UV–Vis, ESR and magnetic measurements. TGA and DTA analysis, built a good assertion on the presence of solvent molecules, attached with the complex particles. The molecular modeling technique, excreted the best structural forms for all tested compounds. Moreover, essential computational parameters were estimated, to verify the molecular formulae. Molecular docking study, was concerning with the inhibition feature against 3s7s and 3gcw proteins, belonging to breast and liver cancer cells, respectively. The computed parameters introduced a promising activity for some tested derivatives. Furthermore, the experimental antitumor screening for VO(II) complexes, versus HepG-2 and MCF-7 cell lines, displayed superiority for [(VO)2(SO4)2(AETA)(H2O)2]3H2O complex in comparing to cisplatin (standard drug). As well as, the genotoxicity results, coincide excellently with antitumor result.