Green processing and characterization of Novel HETERO-ligand Co(II) complexes with cyanopyridine derivatives: Quantitative structure, Computational assessment, and Biological activity relationship

Abstract

Novel hetero-ligand Co(II) complexes prepared from mixed ligand of ammonium metavanadate and cyanopyridine derivatives as a polydentate ligands by an easy and green ball milling technique to limit the use of hazardous compounds in the preparation process. The isolated solid chelates were demonstrated via various spectroscopic techniques including (13C NMR, 1H NMR, UV-visible, IR, SEM, XRD, and EXD), thermal analyses (TG, DTG), and elemental analyses. Also, the optimized structure for the isolated solid compounds were supported by applying DFT theory along with the calculations of altered energetic parameters for instance EHOMO and ELUMO. Moreover, the optimized target isolated solid compounds were proposed to be used for docking and were ordered using the defaulting methodology of the Ligprep software in Schrödinger's suite. Whereas, the three-dimensional complex structures of E. coli (PDB code: 1 xk6), S. aureus (PDB code: 6 gyw), C. albicans (PDB code: 3 ppc) and Covid 19 virus (PDB code: 7 jpy) were regained from the Protein Data Bank. Lastly, Bleomycin dependent DNA damage, antioxidant, and anti-microbia were performed for all isolated solid compounds to invistigate the impact of complexation on the biological activity of cyanopyridine derivatives.