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
Volume 5, Issue 6, November 2017, Pages: 59-68
Received: Nov. 28, 2017; Accepted: Dec. 9, 2017; Published: Jan. 11, 2018
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Authors
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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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.
Keywords
Quinoxaline, HeLa Cell Line, KPG Method, QSAR, Pharmacophore, DFT
To cite this article
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, International Journal of Computational and Theoretical Chemistry. Vol. 5, No. 6, 2017, pp. 59-68. doi: 10.11648/j.ijctc.20170506.12
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Copyright © 2017 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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