Quantum-chemical and experimental modeling of hydrogen peroxide generation in heterogenous aqueous surroundings, which contain dibenzo-p-dioxines or their analogues

Nina B. Kuznetsova; Pavel E. Kuznetsov; Igor A. Vlasov; Dmitry A. Mikhirev

doi:10.1117/12.696863

8 August 2006 Quantum-chemical and experimental modeling of hydrogen peroxide generation in heterogenous aqueous surroundings, which contain dibenzo-p-dioxines or their analogues

Nina B. Kuznetsova, Pavel E. Kuznetsov, Igor A. Vlasov, Dmitry A. Mikhirev

Author Affiliations +

Proceedings Volume 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI; 61650L (2006) https://doi.org/10.1117/12.696863
Event: Saratov Fall Meeting 2005, 2005, Saratov, Russian Federation

Abstract

A hypothetical molecular mechanism of previously unknown way of toxic action of dibenzo-p-dioxin derivatives has been suggested and demonstrated on the basis of quantum-chemical investigations. The main stages of this process are as follows: protonization of oxygen atom of dioxin ring on the surface of biomembrane; interaction of dioxin with oxygen of oxidized cytochrome P-450; as a result, this xenobiotic becomes a catalyst in the generation of active forms of oxygen (H₂O₂, O₂^-, ³O₂, etc.). The process may become cyclic if the initial state of dibenzo-p-dioxin is restored. In this case dibenzo-p-dioxines can be considered as carriers of electrons. The hypothesis we are coming up with has been tested by means of comparatively simple experimental models based on the well-known chemical model of cytochrome P-450. Generation of hydrogen peroxide in heterogeneous aqueous media containing dioxanes derivatives has been experimentally proven.

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Nina B. Kuznetsova, Pavel E. Kuznetsov, Igor A. Vlasov, and Dmitry A. Mikhirev "Quantum-chemical and experimental modeling of hydrogen peroxide generation in heterogenous aqueous surroundings, which contain dibenzo-p-dioxines or their analogues", Proc. SPIE 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI, 61650L (8 August 2006); https://doi.org/10.1117/12.696863

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