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Theoretical Investigation of the Interactions between Cytochrome C and Some Heavy Metal Ions: A Biophysical Analysis

Recep Akkaya


Cytochrome c is located in mitochondria and has an important role in ATP synthesis. In addition to this, this molecule plays an important role in the conversion to water molecule of molecular oxygen. Using chemical equalization principles about chemical hardness and electronegativity concepts, the power of the interactions between chemical compounds, metals and ligands. In the present study, we theoretically analyzed electron transfer mechanisms and the power of the interactions between Cytochrome C and some heavy metal ions. In addition, we investigated the agreement with Hard and Soft Acid-Base Principle of calculated data. In the calculation of the electron transfer values between Cytochrome C and the mentioned metal ions, Pearson-Parr equation was used. In the calculations made for single cytochrome c and its some heavy metal complexes, Gaussian Program was used and via HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) values and using Koopmans Theorem, DFT parameters were calculated. The results obtained showed that the chemical interaction cytochrome c and Hg2+ ions is very strong and this complex is more stable compared to other molecule studied. It is biophysically important that heavy metal ions interact with Cytochrome C and have a negative impact on the functionality of this molecule.

Keywords: biophysical analysis, cytochrome c, HSAB, DFT (density functional theory), redox potentials

Cite this Article: Recep Akkaya. Theoretical Investigation of the Interactions between Cytochrome C and Some Heavy Metal Ions: A Biophysical Analysis. International Journal of Industrial Biotechnology and Biomaterials. 2019; 5(2): 27–31p.


Cytochrome c, HSAB, Biophysical analysis

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