Preparation, spectroscopic, thermal and molecular docking studies of covid-19 protease on the manganese(II), iron(III), chromium(III) and cobalt(II) creatinine complexes

M Y El-Sayed,K Alam,H H Eldaroti,M S Refat,T Altalhi

doi:10.4314/bcse.v35i2.13

M Y El-Sayed, K Alam + Show 3 more

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https://doi.org/10.4314/bcse.v35i2.13

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Abstract

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]4H2O, [Fe(C4H7N3O)2(Cl)2]Cl.6H2O, [Cr(C4H7N3O)2(Cl)2]Cl.6H2O, and [Co(C4H7N3O)2(Cl)2]6H2O. Four new transition metal complexes derived from the reaction of creatinine chelate and metal salt (MnCl2.4H2O, FeCl3.6H2O, CrCl3.6H2O, and CoCl2.6H2O), were prepared with 1:2 (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.  KEY WORDS: Creatinine, Coordination, Transition metals, TGA/DTA, Octahedral geometry  Bull. Chem. Soc. Ethiop. 2021, 35(2), 399-412. DOI: https://dx.doi.org/10.4314/bcse.v35i2.13

Highlights

Creatinine is a physiological component of blood, brain, and muscles and an important bioligand, which is the last product of the nitrogen metabolism in the vertebrates
The Mn(II), Fe(III), Cr(III), and Co(II) creatinine complexes were isolated in solid state and their tentative structures were assigned on the basis of their elemental analyses, molar conductance, magnetic susceptibility measurements, thermal and spectral data. Another goal of this paper is to investigate the interaction of COVID-19 proteases with the Mn(II), Fe(III), Cr(III), and Co(II) creatinine complexes using a technique known as molecular docking that gives free energy to the binding sites, the bond surfaces hydrogen bonds represent H-bonds
Molar conductance data of the metal complexes were measured in DMSO at 10-3 M and the [Mn(C4H7N3O)2(Cl)2]4H2O and [Co(C4H7N3O)2(Cl)2]6H2O complexes showed conductance in the range of 22-29 ohm-1cm2mol-1 at ambient temperature indicating non-electrolytic in nature [8], while the [Fe(C4H7N3O)2(Cl)2]Cl.6H2O and [Cr(C4H7N3O)2(Cl)2]Cl.6H2O complexes showed conductance in the range of 55-62 ohm-1cm2mol-1 at ambient temperature indicating electrolytic in nature [13] and outside their coordination sphere there is one chloride counter ion present

Summary

Introduction

Creatinine is a physiological component of blood, brain, and muscles and an important bioligand, which is the last product of the nitrogen metabolism in the vertebrates. The strong band at 1799 cm−1 assigned to ν(C(5) = O) in the free creatinine ligand spectrum shifts to lower frequencies at about 1716−1690 cm−1 region upon complexation (109−83 cm−1).

Results

Conclusion