PREPARATION, SPECTROSCOPIC, THERMAL AND MOLECULAR DOCKING STUDIES OF COVID-19 PROTEASE ON THE MANGANESE(II), IRON(III), CHROMIUM(III) AND COBALT(II) CREATININE COMPLEXES

ABSTRACT

Creatinine biomolecule has three different coordination modes through the (exocyclic O(5) and ring N(1)), (imine N(2) and ring N(1)) or as monodentate ligand via exocyclic O(1)). The FTIR and electronic spectra of the synthesized manganese(II), iron(III), chromium(III), and cobalt(II) complexes consistent with the coordinated behavioral derived from the structural analyses. Thermogravimetric data agree with the stoichiometry and proposed formulas [Mn(C4H7N3O)(2)(Cl)(2)](4)H2O, [Fe(C4H7N3O)(2)(Cl)(2)]Cl center dot 6H(2)O, [Cr(C4H7N3O)(2)(Cl)(2)]Cl center dot 6H(2)O, and [Co(C4H7N3O)(2)(Cl)(2)]6H(2)O. Four new transition metal complexes derived from the reaction of creatinine chelate and metal salt (MnCl2 center dot 4H(2)O, FeCl3 center dot 6H(2)O, CrCl3 center dot 6H(2)O, and CoCl2 center dot 6H(2)O), were prepared with 12 (metal ligand) stoichiometry, isolated and well characterized by a different spectral and analytical techniques including FTIR, UV/Vis, magnetic susceptibility, molar conductance, elemental analysis, and TGA/DrTGA/DTA. The solid complexes were formed with the binding of the creatinine ligand through exocyclic O(5) and ring N(1) and presented as an octahedral geometry. In addition molecular docking calculations have been performed between complexes of manganese(II), iron(III), chromium(III) and cobalt(II) with creatinine biomolecule ligand with the Covid-19 protease (6LU7) to determine the best binding site and its inhibitory effect.