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• Cu(II) and Fe(II) complexes of isatin hydrazone derivative are synthesized and characterized. • Cu-catalyst exhibits little more catalytic potential over that of Fe-catalyst in benzyl alcohol oxidation. • The antimicrobial and anticancer potential of both complexes are examined against some bacterial, fungal and human cancer cells. • Their binding ability to ctDNA is examined via UV–Visible spectroscopy and hydrodynamic measurements. Divalent para-magnetic copper(II) and iron(II) chelates of Schiff base isatin hydrazone derivative are synthesized and characterized, as CuLONOCl and Fe(LONO) 2 , respectively. With different stoichiometric ratios (molar ratios) of 1: 1 and 1: 2 of Cu2+ or Fe2+ ion to the ligand (HLONO), both chelates are prepared with distorted square planar and octahedral structures, respectively. The catalytic action of both CuLONOCl and Fe(LONO) 2 is examined in the homogeneous oxidation benzyl alcohol using H 2 O 2 to benzaldehyde (the selective product). All studied compounds involved in the antimicrobial and anticancer studies and also against the ct DNA. Catalytically, their optimization is progressed within the influence of temperature, time and solvent. CuLONOCl manifests an optimized catalytic atmosphere for the yield percentage of benzaldehyde (92%) at 70°C after 4 h, whereas, Fe(LONO) 2 displays less catalytic action with less yield (88%) after 3 h at 90°C. The variation in their structure and central metal ion assign to understand the difference in their catalytic potentials. The proposed mechanism for the oxygenation process based on electron-oxygen transfer steps. In the biological studies, CuLONOCl displays more action against some common microbes (bacteria and fungi) and cancers growth compared to that of Fe(LONO) 2. The role of M2+ ion in its complex and its geometries illustrate their utility in such biological studies within Tweedy's chelation theory. Their interaction with ct DNA (calf thymus DNA) is aimed to represent the impact of Cu2+ and Fe2+ ions in the complexing agents with the influence of their structures through the changes and shifts of spectroscopic the viscosity investigations. Their interaction with ct DNA is illustrated spectroscopically according to the derived values of the binding constants, K b , and the negative Gibbs' free energy, Δ G b ≠. [Display omitted] [ABSTRACT FROM AUTHOR]

• Two manganese(II) and copper(II) complexes of isatin hydrazone were prepared. • They are effective catalysts in oxidation of sulfides by tert -butyl hydroperoxide. • Their antimicrobial and anticancer activities was examined. • They exhibited high anticancer potentials against some human cancer cells. • Their DNA interaction was highly appreciable within spectral tools and viscosity. Two mononuclear manganese(II) and copper(II) complexes were prepared from the coordination of 3,5-di- tert -butyl isatin hydrazone derivative (HLOEt) with either 2 : 1 or 1 : 1 M ratio for Mn(II) or Cu(II) ion, within octahedral and square planar geometries (Mn(LOEt) 2 and CuLOEt), respectively. The catalytic potential of both M(II)-complexes was evaluated in the oxidation of sulfides, i.e. diphenyl sulfide (DPS) and methylphenyl sulfide (MPS), by tert -butyl hydroperoxide (t BuOOH) in acetonitrile. The chemo- and regio-selectivity of the redox system was determined by formation of mono-oxoproducts, diphenyl sufoxide (DPO) and methylphenyl sulfoxide (MPO), with detection of further products of mainly dioxide-product of diphenyl sufone (DPN) and methylphenyl sulfone (MPN). With Mn(LOEt) 2 , the reaction gave 55 and 54% (ee , 79% of S and 21% of R) yields of DPO and MPO, respectively. The catalytic activity of CuLOEt was slightly more progressed than that of Mn(LOEt) 2 , which awarded 52 and 56% (ee , 83% of S and 17% of R) percentages of DPO and MPO, respectively. The higher catalytic reactivity of CuLOEt catalyst was based on their geometrical structures to facilitate the approach of the oxidant and substrate in the redox systems. Their reactivity was studied against some common strains of bacteria and fungi. Moreover, their bio-potential was explored as anticancer reagents versus some human cancer cell lines. Both M(II)-complexes exhibited high biological action against the microorganism and cancer growth. The effect of M(II) ion in thier complexes was examined through the interaction of with ct DNA (calf thymus DNA). Such interaction was tested spectroscopically and via changes in ct DNA viscosity. The reactivity was measured by the binding constant values (K b = 3.19, 13.85 and 15.39 × 108 mol−1 dm3 for HLOEt, Mn(LOEt) 2 and CuLOEt, respectively), which reflects high interaction with ct DNA. Furthermore, the Gibbs' free energy values supported their high potential against ct NDA, with −1.24, −1.36 and −1.37 kJ mol−1, respectively. Furthermore, HLOEt, CuLOEt and Mn(LOEt) 2 were optimized by DFT/B3LYP method under either of 6-31G* of SDD basis set to estimate the essential physical characteristics. On the other hand, in silico approaches were utilized through online software as Swiss-ADME and Pharmacophore beside the molecular docking program. Pharmacokinetic, drug-likeness and the interaction with iso -enzymes were investigated for CuLOEt complex versus receptor tyrosine kinase (2a91, 2src) and human oestrogen receptor (2iok, 4rj3), as well as, liver cancer cells via 6jxt and (PCSK9) Proprotein Convertase Subtilisin/Kexin type 9 (4nmx, 4ne9). Only the proteins 4nmx and 4ne9 from liver cancer cells were found to be effectively inhibited by CuLOEt complex. [ABSTRACT FROM AUTHOR]