Volume 24, Issue 4 (October & November 2021)                   J Arak Uni Med Sci 2021, 24(4): 538-553 | Back to browse issues page

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Sharafi Bajgan F, Safari R, Nejat Dehkordi M. Evaluation of the Method of Binding Tamoxifen to DNA Experimentally and Computationally. J Arak Uni Med Sci 2021; 24 (4) :538-553
URL: http://jams.arakmu.ac.ir/article-1-6419-en.html
1- Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran.
2- Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran. , r.safari@qom.ac.ir
3- Department of Basic Science, Shahrekord Branch, Islamic Azad University, Shahrekord, Iran.
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1. Introduction
Tamoxifen is a group of drugs of selective estrogen receptor modulators. Moreover, it is effective in preventing and treating some cancers (e.g., breast cancer). This study experimentally explored the interaction of tamoxifen with DNA. Moreover, the electronic structure (at the atomic scale) of the molecular system of tamoxifen was theoretically investigated, using Atom in Molecule (AIM) and Natural Bond Orbital (NBO) theories.
2. Materials & Methods
 In the experimental section, using the ct-DNA and Tris buffer and other solution and materials, the interaction of Tamoxifen with DNA was investigated by UV-ViS technique and hydrodynamic method (Viscometry). Then, in the theoretical part of this research, using computational biophysical chemistry methods, some properties of tamoxifen molecular system, such as electronic Density of States (DOS), Boundary Orbital’s Energy (HOMO/LUMO), Electrostatic Potential Energy (EPS), and the electronic contour maps of the electron density and its Laplacian were calculated.
3. Results 
According to the obtained results, Figures 1 and 2, of the UV-ViS spectroscopy technique andviscometry indicated hyperchromism and hypochromism effect.

Furthermore, the experimental results were depended on the concentration of the drug and affected the type of binding of Tamoxifen to DNA. Besides, the entangling of the whole binding sites of DNA was due to the hydrophobic and electrostatic interactions [11, 12]. 
Additionally, analyzing computational studies on the drug tamoxifen suggested that the mechanism of the local charge/energy distribution in the molecular system of tamoxifen plays an essential role in how this drug binds to DNA, Figure 3.

4. Discussion and Conclusion
 Based on the experimental results of the UV-ViS technique and viscometry, as well as the electronic/vibrational properties of the tamoxifen molecular system, it was defined that the Tamoxifencan place betweenthe base pairs, major and minor grooves; it also interacts with a back bone of DNA by electrostatic interactions. Therefore, all the DNA binding sites are entangled with Tamoxifen by the hydrophobic and electrostatic interactions. The internal diagram presents the absorbance of the tamoxifen in the presence of a different concentration of DNA at a wavelength of 250 nm.

Ethical Considerations
Compliance with ethical guidelines

This article is a meta-analysis with animal sample.

The paper was extracted from the MSc. thesis of the first author at the Department of Chemistry, School of Science, University of Qom, Qom.

Authors' contributions
Subject design: Reza Safari, Maryam Nejat Dehkordi; Experiments and calculations: Fatemeh Sharafi Bajgan; Analysis of results: Reza Safari, Maryam Nejat Dehkordi, Fatemeh Sharafi Bajgan; Text writing and review: All authors.

Conflicts of interest
The authors declared no conflict of interest.

We would like to express our gratitude to the research assistants and managers of the esteemed departments of Chemistry in Qom and Islamic Azad University (Shahrekord Branch) for providing the necessary research facilities and equipment.

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Type of Study: Original Atricle | Subject: General
Received: 2020/08/25 | Accepted: 2021/05/23

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