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

Gaston Assongba Kpotin; Juan Sebastián Gómez-Jeria

doi:doi:10.11648/j.ijctc.20170506.12

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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

Gaston Assongba Kpotin, Juan Sebastián Gómez-Jeria

Published in International Journal of Computational and Theoretical Chemistry (Volume 5, Issue 6)

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), 2024. Published by Science Publishing Group

Keywords

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

References

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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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TY  - JOUR
T1  - A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line
AU  - Gaston Assongba Kpotin
AU  - Juan Sebastián Gómez-Jeria
Y1  - 2018/01/11
PY  - 2018
N1  - https://doi.org/10.11648/j.ijctc.20170506.12
DO  - 10.11648/j.ijctc.20170506.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 59
EP  - 68
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20170506.12
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.
VL  - 5
IS  - 6
ER  -

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Author Information

Gaston Assongba Kpotin

Department of Chemistry, Faculty of Sciences and Technologies, University of Abomey-Calavi, Abomey-Calavi, Republic of Benin
Juan Sebastián Gómez-Jeria

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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ACS 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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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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TY  - JOUR
T1  - A Quantum-chemical Study of the Relationships Between Electronic Structure and Anti-proliferative Activity of Quinoxaline Derivatives on the HeLa Cell Line
AU  - Gaston Assongba Kpotin
AU  - Juan Sebastián Gómez-Jeria
Y1  - 2018/01/11
PY  - 2018
N1  - https://doi.org/10.11648/j.ijctc.20170506.12
DO  - 10.11648/j.ijctc.20170506.12
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 59
EP  - 68
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20170506.12
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.
VL  - 5
IS  - 6
ER  -

Copy | Download