Theoretical methods for measuring chemo-physical properties of nucleic acids during the oxidation of DNA and the incidence of cancer

  • Mehdi Imanzadeh Universidad del Zulia
  • Karim Zare Islamic Azad University
  • Majid Monajjemi Islamic Azad University
  • Ali Shamel Islamic Azad University


The purpose of this papers is to investigate theoretical methods to measure the chemo-physical properties of nucleic acids during DNA radicalization and cancer incidence. For this purpose, structures consisting of DNA nucleotides were considered and all structures were optimized using DFT at the CAM-B3LYP / 6-31G level and spatial parameters such as bond length, HOMO and LUMO orbitals, and thermodynamic parameters were obtained, as well as NMR spectroscopy. The results showed that the guanine base had better conditions for oxidation compared to other bases. Also in the NMR calculations using the GIAO method we were able to examine the single and double chain structure in different states when it is natural and abnormal. Therefore, in this work, we try to find a normal relationship between chemical displacement and the rate of natural state DNA aberration, by studying the comparison of isotropic and anisotropic parameters with respect to DNA bases such as adenine, guanine, cytosine, thymine. It was concluded that the skewness (η) is between (0.1) and the skewness is between (1-1), which can be correlated with the abnormalities of the DNA base from the normal to abnormal state. It was also found that the phosphate group oxygen atom in the abnormal form showed most of the changes in these parameters compared to the natural form.


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Biografía del autor/a

Mehdi Imanzadeh, Universidad del Zulia
Profesor de la Universidad del Zulia
Karim Zare, Islamic Azad University
Professor of Department of Chemistry, science and research branch, Islamic Azad University, Tehran, Iran
Majid Monajjemi, Islamic Azad University
Professor of Department of Chemical Engineering, Central Tehran branch, Islamic Azad University, Tehran.
Ali Shamel, Islamic Azad University
Department of Chemistry, Ardabil branch, Islamic Azad University, Ardabil, Iran


Aghelan, Z., Panjehpour, M.(2016). The role of DNA polymerase in carcinogenicity (review article). Qom University of Medical Sciences Journal, 10(5), 101- 115.

Bandyopadhyay, N., Pradhan, A. B., Das, S., Lu, L., Zhu, M., Chowdhury, S., &Naskar, J. P. (2016). Synthesis, structure, DFT calculations, electrochemistry, fluorescence, DNA binding and molecular docking aspects of a novel oxime based ligand and its palladium (II) complex. Journal of Photochemistry and Photobiology B: Biology, 160, 336-346.

Bensimon, A., Aebersold, R., & Shiloh, Y. (2011). Beyond ATM: the protein kinase landscape of the DNA damage response. FEBS letters, 585(11), 1625-1639.

Facelli, J.C. (2002). Encyclopedia of Nuclear Magnetic Resonance; D. M. Grant, R. K. Harris, Eds., London: John Wiley & Sons., 9, 323 (2002)

Forshew, T., Murtaza, M., Parkinson, C., Gale, D., Tsui, D. W., Kaper, F., & Hadfield, J. (2012). Noninvasive identification and monitoring of cancer mutations by targeted deep sequencing of plasma DNA. Science translational medicine, 4(136), 136ra68-136ra68.

Gray, H. B. (2006). Charge transfer in DNA: from mechanism to application. John Wiley & Sons.

Grozema, F. C., Tonzani, S., Berlin, Y. A., Schatz, G. C., Siebbeles, L. D., & Ratner, M. A. (2008). Effect of structural dynamics on charge transfer in DNA hairpins. Journal of the American Chemical Society, 130(15), 5157-5166.

Hall, D. B., Holmlin, R. E., & Barton, J. K. (1996). Oxidative DNA damage through long-range electron transfer. Nature, 382(6593), 731.

Holmlin, R. E., Dandliker, P. J., & Barton, J. K. (1997). Charge transfer through the DNA base stack. AngewandteChemie International Edition in English, 36(24), 2714-2730.

Hume, P. A., Brimble, M. A., & Reynisson, J. (2013). DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems. Computational and Theoretical Chemistry, 1005, 9-15.

Lari, A., Haghkhah, M., Yazdani, M.(2016). Application of computational methods and molecular modeling in accessing new anticancer drugs.Zanko Journal of Medical Sciences / Kurdistan University of Medical Sciences

Mollaamin, F.; Monajjemi, M. (2015). Harmonic Linear Combination and Normal Mode Analysis of Semiconductor Nanotubes Vibrations. Journal of Computational and Theoretical Nanoscience. Vol. 12, 1030–1039, 2015

Prat, F., Houk, K. N., & Foote, C. S. (1998). Effect of guanine stacking on the oxidation of 8-oxoguanine in B-DNA. Journal of the American Chemical Society, 120(4), 845-846.

Reed; A. E.; Curtiss, L. A.; Weinhold, F. (1988). Chem. Rev., 88, 899 (1988)

Steenken, S., &Jovanovic, S. V. (1997). How easily oxidizable is DNA? One-electron reduction potentials of adenosine and guanosine radicals in aqueous solution. Journal of the american chemical society, 119(3), 617-618.

Study on interaction between carbon nanotubes (CNTs) as nano carrier for loading and delivery of Methotrexate, Int. J. Bio-Inorg. Hybr. Nanomater., 7(2): 145-162 Summer 2018

Sun, Q., Li, F., Sun, F., & Niu, J. (2015). Interleukin-8 is a prognostic indicator in human hilar cholangiocarcinoma. International journal of clinical and experimental pathology, 8(7), 8376.

Yan, H., Yuan, W., Velculescu, V. E., Vogelstein, B., &Kinzler, K. W. (2002). Allelic variation in human gene expression. Science, 297(5584), 1143-1143.

Zhai, Y. F., Wirth, J. J., Welsch, C. W., &Esselman, W. J. (2012). 6. Protein tyrosine phosphatases: Cellular regulators of human breast cancer. Mammary Tumor Cell Cycle, Differentiation, and Metastasis: Advances in Cellular and Molecular Biology of Breast Cancer, 83, 107.

Cómo citar
Imanzadeh, M., Zare, K., Monajjemi, M., & Shamel, A. (2020). Theoretical methods for measuring chemo-physical properties of nucleic acids during the oxidation of DNA and the incidence of cancer. Revista De La Universidad Del Zulia, 11(29), 428-446.