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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: 9 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.

Published in International Journal of Computational and Theoretical Chemistry (Volume 5, Issue 6)
DOI 10.11648/j.ijctc.20170506.12
Page(s) 59-68
Creative Commons

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), 2018. Published by Science Publishing Group

Keywords

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

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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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    AMA Style

    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://article.sciencepublishinggroup.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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    AU  - Gaston Assongba Kpotin
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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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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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