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
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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| Main Authors: | , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Chilena de Química
2018
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| Online Access: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000404205 |
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