Synthesis, characterization, and in silico molecular docking study of bidentate hydroxy alpha-aminophosphonates derivative and its Mn(II), Fe(III) and Zn(II) metal complexes as potent antioxidant and antibacterial agents

A bidentate hydroxy alpha-aminophosphonates ligand, diethyl-(2-hydroxyphenyl) (phenylamino)methyl-phosphonate and its Mn(II), Fe(III), and Zn(II) metal complexes were prepared in the molar ratio of 2:1 and characterized by spectral, thermal, analytical and physicochemical methods including UV-Vis, FT-IR, molar conductance, AAS, elemental analysis, H-1 NMR and PXRD. Thermogravimetric analysis (TG/DTG) was done to investigate the thermal decomposition/mass loss behavior of the metal complexes. Antibacterial activity was checked against 2 g-positive (B. subtilis and S. aureus) and 2 g-negative (S. typhi and E. coli) bacteria with different concentrations of compounds (250-1000 mu g/ml), where Amikacin was used as a standard. The antioxidant capacity of prepared compounds was checked against DPPH and FRAP assay, where BHT was used as standard. Insilico molecular docking was also studied by Autodock 4.2 software for all compounds with S. typhi cell membrane protein OmpF complex (PDB ID- 4KR4) in which good interaction was observed for all the docked compounds.

Automated summary

A bidentate hydroxy alpha-aminophosphonates ligand and its Mn(II), Fe(III), and Zn(II) metal complexes were prepared and characterized by various methods. Thermal analysis revealed the thermal decomposition behavior of the metal complexes. The antibacterial and antioxidant activities of the compounds were tested, and molecular docking studies showed good interaction with the target protein.