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

• Autores: Carlos Soloaga Ardiles, José Cárcamo Vega
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 63, Nº. 4, 2018, págs. 4205-4210
• Idioma: inglés
• Enlaces
  • Texto completo
• Resumen

  • 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.