The role of molecular interaction between GOD and metal complexes on redox mediation processes

In this work, we study the redox mediation of glucose oxidase (GOD) with a series of Co(II) polypyri-dine complexes [(CoL3)-L-II](2+) ( L = 5-Nitro-1,10-phenanthroline, 5-Chloro-1,10-phenanthroline, 5-Bromo-1,10-phenanthroline, 1,10-phenanthroline and 5-methyl-1,10-phenanthroline) and Ferrocenecarboxylic acid (Fc-COOH), in order to understand the role of molecular interaction GOD-mediator on homogeneous electron transfer rate constant (ks), exploring Marcus cross-relation and tunneling effect model, not reported be -fore. The ks values were calculated through a foot of the wave analysis (FOWA) from cyclic voltamme-try data. Circular Dichroism spectroscopy reveals no structural changes in the enzyme in the presence of the redox mediators. The interaction energy between GOD and Co(II) complexes and a series of fer-rocene derivatives (FcCOOH, Fc-CH2NH(CH3)(2), Fc-1,1-CH3, Fc-CH = CH2, and Fc) was calculated using DFT and molecular docking. Quantitative Structure-Activity Relationship (QSAR) analyses were explored to ra-tionalize ks values with theoretical calculations. The results allow us to propose that the GOD-mediator interaction, should be considered for a better description of the electron transfer process, useful for po-tential bioelectronic applications. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

This study investigates the redox mediation of glucose oxidase (GOD) with a series of Co(II) polypyridine complexes and Ferrocenecarboxylic acid, analyzing the molecular interactions and electron transfer process. The results suggest that the GOD-mediator interaction plays a crucial role in describing the electron transfer process, providing insights for potential bioelectronic applications.