Synthesis, Characterization, Speciation, and Biological Studies on Metal Chelates of Carbohydrates with Molecular Docking Investigation

The role of starch aerogel (St‐AG) and carboxymethyl cellulose (CMC) as biolgical active compounds, when they subjected for complexation with metal ions, is assessed in this work. The complexation is carried out with palladium(II) and copper(II) ions, in solid state. Different tools of analysis are carried out to characterize and elucidate the structures of these complexes, namely: elemental analysis, IR, thermal analysis, magnetic measurement and molar conductance techniques. All synthesized complexes are formed with 1:2 (metal:ligand) stoichiometry except the case of aerogel starch 1:1 (Pd:starch). All isolated complexes show a satisfactory cytotoxic effect results against colon cancer cell lines HCT11. Additionally, these complexes are screened for their antibacterial activities against two types of Gram positive and negative bacteria. Molecular docking investigation confirmed the cytotoxicity and antibacterial results. Proton–ligands association constants and their complex formation constants with some bivalent metal ions, using potentiometric method show that the complexes formed in solution have a stoichiometry of 1:1 [metal:ligand]. The effects of metal ion, ionic radius, electronegativity and nature of ligand on the formation constants are discussed. The formation constants of the complexes with 3D transition metals followed the order Mn2+ < Co2+ < Ni2+ < Cu2+ > Zn2+. This work deals with evaluating the role of complexation of starch aerogel (St‐AG) and carboxymethyl cellulose (CMC) with palladium(II) and copper(II) ions to convert these nutrient‐based carbohydrates to biological active compounds. The antibacterial and antitumor activity testes together with molecular docking and stability of formation metal complexes are studied for confirming the stability and bioactivity of these complexes.