The redox potential of flavin derivatives as a mediator in biosensors

The two-electron reduction potential for a set of 393 flavin derivatives is presented in this article. These derivatives are substituted flavin on carbon 6, 7, 8, and 9 by coinage transition metals (Cu, Ag, and Au) and conjugated double bond hydrocarbons; and both groups are examined with and without functional groups such as OH, Cl, CH₃, COOH, and NO₂. In order to show the validity of the results, the reduction potential of human life molecules, which have experimental values, such as flavin adenine dinucleotide (FAD) and riboflavin (vitamin B₂) is calculated. The experimental value for FAD is - 0.22 V, while the obtained theoretical value is - 0.21 V, and the corresponding values for riboflavin are - 0.18 and - 0.19 V, respectively. Theoretical calculations have been carried out by DFT procedure with a 6-31+G** basis set and BLYP xc-functional for coinage transition metals substitution, and MPW1PW9 xc-functionals for conjugated double bond hydrocarbon substitution. Both xc-functionals are chosen by the DFT calibration procedure.