The redox potential of flavin derivatives as a mediator in biosensors
| Autor: | Tahereh Abdollahi, Ali H. Pakiari, M. Salarhaji, M. Safapour |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Riboflavin
Flavin group Biosensing Techniques Conjugated system 010402 general chemistry 01 natural sciences Redox Catalysis Inorganic Chemistry chemistry.chemical_compound Computational chemistry Flavins 0103 physical sciences Molecule Humans Physical and Theoretical Chemistry Density Functional Theory chemistry.chemical_classification Flavin adenine dinucleotide 010304 chemical physics Organic Chemistry Models Theoretical 0104 chemical sciences Computer Science Applications Hydrocarbon Computational Theory and Mathematics chemistry Metals Density functional theory Oxidation-Reduction |
| Zdroj: | Journal of molecular modeling. 27(3) |
| ISSN: | 0948-5023 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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