International Journal of Computational and Theoretical Chemistry

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A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line

Received: 28 November 2017    Accepted: 09 December 2017    Published: 11 January 2018
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Abstract

A study of the relationships between electronic structure and anti-proliferative activity of quinoxaline derivatives on the HeLa cell line was carried out. For this QSAR study the technique employed is the Klopman-Peradejordi-Gómez (KPG) method. We obtain a statistically significant equation (R= 0.97 R2= 0.94 adj-R2= 0.91 F (8, 15)=29.50 p<0.000001 and SD=0.06). The results showed that the variation of the activity depends on the variation of the values of eight local atomic reactivity indices. The process seems to be charge and orbital-controlled. Based on the analysis of the result, a partial two-dimensional pharmacophore was built. The results should be useful to propose new molecules which higher activity.

DOI 10.11648/j.ijctc.20170506.12
Published in International Journal of Computational and Theoretical Chemistry (Volume 5, Issue 6, November 2017)
Page(s) 59-68
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Quinoxaline, HeLa Cell Line, KPG Method, QSAR, Pharmacophore, DFT

References
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Author Information
  • Department of Chemistry, Faculty of Sciences and Technologies, University of Abomey-Calavi, Abomey-Calavi, Republic of Benin

  • Quantum Pharmacology Unit, Department of Chemistry, Faculty of Sciences, University of Chile, Santiago, Chile

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    Gaston Assongba Kpotin, Juan Sebastián Gómez-Jeria. (2018). A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line. International Journal of Computational and Theoretical Chemistry, 5(6), 59-68. https://doi.org/10.11648/j.ijctc.20170506.12

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    Gaston Assongba Kpotin; Juan Sebastián Gómez-Jeria. A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line. Int. J. Comput. Theor. Chem. 2018, 5(6), 59-68. doi: 10.11648/j.ijctc.20170506.12

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    Gaston Assongba Kpotin, Juan Sebastián Gómez-Jeria. A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line. Int J Comput Theor Chem. 2018;5(6):59-68. doi: 10.11648/j.ijctc.20170506.12

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  • @article{10.11648/j.ijctc.20170506.12,
      author = {Gaston Assongba Kpotin and Juan Sebastián Gómez-Jeria},
      title = {A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {5},
      number = {6},
      pages = {59-68},
      doi = {10.11648/j.ijctc.20170506.12},
      url = {https://doi.org/10.11648/j.ijctc.20170506.12},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijctc.20170506.12},
      abstract = {A study of the relationships between electronic structure and anti-proliferative activity of quinoxaline derivatives on the HeLa cell line was carried out. For this QSAR study the technique employed is the Klopman-Peradejordi-Gómez (KPG) method. We obtain a statistically significant equation (R= 0.97 R2= 0.94 adj-R2= 0.91 F (8, 15)=29.50 p<0.000001 and SD=0.06). The results showed that the variation of the activity depends on the variation of the values of eight local atomic reactivity indices. The process seems to be charge and orbital-controlled. Based on the analysis of the result, a partial two-dimensional pharmacophore was built. The results should be useful to propose new molecules which higher activity.},
     year = {2018}
    }
    

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    AB  - A study of the relationships between electronic structure and anti-proliferative activity of quinoxaline derivatives on the HeLa cell line was carried out. For this QSAR study the technique employed is the Klopman-Peradejordi-Gómez (KPG) method. We obtain a statistically significant equation (R= 0.97 R2= 0.94 adj-R2= 0.91 F (8, 15)=29.50 p<0.000001 and SD=0.06). The results showed that the variation of the activity depends on the variation of the values of eight local atomic reactivity indices. The process seems to be charge and orbital-controlled. Based on the analysis of the result, a partial two-dimensional pharmacophore was built. The results should be useful to propose new molecules which higher activity.
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