Synthesis, molecular modeling, TD‐DFT, antimicrobial, and in vitro therapeutic activity of new spherical nano‐sized sulfonamide imine ligands and their zinc (II) and copper (II) complexes

A series of nanometer‐sized spherical sulfonamide imine ligands HL1‐HL5 and their copper and zinc complexes were synthesized and fully characterized based on elemental analyses, spectroscopic (UV/vis, FT‐IR, NMR, EPR, SEM) studies, molar conductance and thermal analyses. Furthermore, computational studies of HL1‐HL5 were carried out by the DFT/B3LYP method. TD‐DFT, HOMO and LUMO energy values, chemical hardness, electronegativity, electrophilic index, softness, and other parameters were calculated. Screening against several pathogenic microorganisms indicated that HL1 exhibited high activity against the tested Gram‐negative bacteria relative to other analogues and the inhibition activity is greater than the standard Gentamicin. Analogously, HL2 exhibited high potent activity against the tested Gram‐positive bacteria. Copper complexes exhibited a higher potent activity than zinc analogues. Noteworthy, inhibition activity of [Cu (L3)(OAc)] complex is higher than that of the standard Ampicillin. [Cu (L2)(OAc)] complex displayed a similar activity of the standard bactericides and fungicides in use. The complexes showed appreciated values of MIC against bacterial strains: B. subtilis (MIC = 0.4 μg / mL), E. coli and S. pneumonia (MIC = 1.95 μg / mL) and P. aeruginosa (MIC = 7.81 μg / mL). in vitro cytotoxic activities study proved that [Cu (L3)(OAc)] complex exhibited appreciable activity versus (HEPG‐2); IC50 = 4.8 μg/ml, while [Cu(L2)(OAc)] complex showed a high activity against (MCF‐7); IC50 = 6.2 μg/ml. These results could be considered as new findings of promising antitumor candidates for experimental chemotherapy. A series of nanometer‐sized spherical sulfonamide imine ligands HL1‐HL5 and their copper and zinc complexes were synthesized and fully characterized by analytical, spectroscopic and thermal methods Computational studies of HL1‐HL5 have been carried out by the DFT/B3LYP method. TD‐DFT, HOMO, LUMO energy values, and other parameters, were calculated. Screening against pathogenic microorganisms and their MIC were subjected. The in vitro cytotoxic activities were investigated versus three human tumors; (HEPG2), (MCF7) and (HCT 116) and the IC50 displayed promising antitumor candidates.