Nitro Substituted Co(II), Ni(II) and Cu(II) Schiff Base Metal complexes: design, spectral analysis, antimicrobial and in-silico molecular docking investigation

Abstract

The Schiff base metal complexes containing the transition metal ions Co(II), Ni(II) and Cu(II) were synthesized using their nitrate and acetate salts. An octahedral environment encircling metal complexes has been demonstrated by the findings of multiple spectroscopic approaches that were employed to demonstrate the structure of the metal complexes. The Coats-Redfern method of thermal analysis was employed to carry out the kinetic and thermodynamic calculations. The crystalline size of ligand was 36.67 nm and for the metal complexes it varies from 22.43 to 49.21 nm. To assess the biological effectiveness of these compounds, molecular docking studies were emanated. The docking binding studies were established through the interaction of metal complexes with human cancer protein, such as 3W2S (ovarian cancer) and 4ZVM (breast cancer). The results exemplified that the complexes are more efficient towards ovarian cancer (3W2S) in contrast to breast cancer (4ZVM) while among complexes, the nickel acetate (- 7.0 kcal/mol) and copper acetate (- 7.9 kcal/mol) complex were more efficient towards 4ZVM and 3W2S receptors respectively. Additionally, DNA binding studies against 1BNA receptor protein was examined from docking evaluations and the finding concludes the highest efficiency of nickel (- 8.1 kcal/mol) complexes. Further, a number of bacterial and fungal strains have been implemented in antimicrobial examinations to assess the compounds effectualness. The results untangled the extreme potential of copper nitrate (0.0051-0.0102 µmol/mL) and copper acetate (0.0051-0.0103 µmol/mL) complexes against all bacterial and fungal strains except for S. aureus in which nickel acetate proved out to be highly competent.

Keywords: Anticancer agents; Breast cancer; Molecular docking; Ovarian cancer; Schiff base transition metal complexes.