JOURNAL OF CHILEAN CHEMICAL SOCIETY

Vol 63 No 4 (2018): Journal of the Chilean Chemical Society
Original Research Papers

THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES

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  • Carlos Soloaga Ardiles,
  • José Cárcamo Vega
Carlos Soloaga Ardiles
Departamento de Química, Universidad de Tarapacá
José Cárcamo Vega
Laboratorio de Análisis e Investigaciones Arqueométricas (LAIA), Instituto de Alta Investigación (IAI), Universidad de Tarapacá
Published January 9, 2019
Keywords
  • P2X7R receptor,
  • 2-hydoxy-1,
  • 4-naphthaquinones derivatives,
  • KPG method (QSAR)
How to Cite
Soloaga Ardiles, C., & Cárcamo Vega, J. (2019). THEORETICAL ANALYSIS OF THE RELATIONSHIP BETWEEN THE ELECTRONIC STRUCTURE AND ITS INHIBITORY ACTION IN THE P2X7R RECEPTOR OF A SERIES OF 2-HYDROXY-1,4-NAPHTHOQUINONES DERIVATIVES. Journal of the Chilean Chemical Society, 63(4). Retrieved from https://jcchems.com/index.php/JCCHEMS/article/view/917

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Abstract

In this work, a theoretical study of the relationship between the electronic structure and the activity of the P2X7R receptor from 2-hydroxy-1,4-naphthoqui­none derivatives, using the KPG method, was performed. The electronic structure of the molecules was calculated at level B3LYP / 6-31G (d, p) with full geometry optimization. A statistically significant equation was obtained by relating the variation of biological activity with the variation of a set of indices of local atomic reactivity. Based on the analysis of the results, a two-dimensional pharmacophore was proposed.

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