Synthesis, molecular docking, and biological studies of novel heteroleptic Cu(II) and Zn(II) complexes of natural product-based semicarbazone derivatives

In this study, we describe the synthesis of novel heteroleptic Cu(II) and Zn(II) complexes using two semicarbazone-based derivative ligands: ortho-phthalaldehyde disemicarbazone ( L1 ) and dehy- drozingerone semicarbazone ( L2 ). The metal salts and the two ligands were used in a 1:1:1 ratio. The complexes were characterized by magnetic moment measurements, elemental analysis, SEM-EDX, liq- uid chromatography-mass spectrophotometer (LC-MS), thermogravimetric analysis (TGA), X-ray powder diffraction (XRD), UV-visible spectrophotometer, NMR, and FT-IR spectroscopy methods. Using the disk diffusion and DPPH procedures, the complexes' potential for scavenging free radicals and having antibac- terial effects was examined. The results indicate that the ligand L 1 has good mean inhibition zones on S. aureus (12.42 +/- 0.23 mm) and S. pyogenes (11.64 +/- 0.12 mm) bacteria. The [Cu(L1)(L2)] complex displayed higher antibacterial activities (13.67 +/- 0.52 mm) against S. pyogenes bacteria, whereas [Zn(L1)(L2)] shows higher activity against P. Aeruginosa (14.22 +/- 0.33 mm). Both complexes showed good antioxidant activity (63.7 % and 59.68 %). Furthermore, the docking results of the compounds against S. aureus Gyrase confirm the ligands ( L 1 and L 2 ) and the complexes exhibit binding potentials of-7.39 to-11.01 kcal/mol. Higher value was obtained for the [Zn(L1)(L2)] complex (-11.01 kcal/mol). In order to enhance the biological ac- tivities of metal complexes, this study sheds light on the significance of multi-semicarbazone ligands and their corresponding complexes.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, novel heteroleptic Cu(II) and Zn(II) complexes were synthesized using two semicarbazone-based derivative ligands. The complexes were characterized by various methods, and their potential for scavenging free radicals and antibacterial effects were examined. The results show that the complexes exhibit good antibacterial and antioxidant activities, with [Zn(L1)(L2)] complex showing the highest binding potential. This study highlights the significance of multi-semicarbazone ligands and their complexes for enhancing the biological activities of metal complexes.