Correlation between the electronic structure of quinazoline derivatives and the activity of the NTR1 receptor

• Autores: Carlos Soloaga Ardiles, Cristian Castro Rodriguez, Julio Surco Luque
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 65, Nº. 1, 2020, págs. 4686-4691
• Idioma: inglés
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• Resumen

  • The relationship between ectopic neurotensin expression (NTS) and tumor carcinoma invasion has produced studies that point to allosteric modulation of the regular NTR1 receptor. The use of quinazoline-derived drugs has shown excellent results in the regulation of the biological process mentioned. This study aims to establish the relationship between the electronic structure of quinazoline derivatives and the biological activity (expressed as EC50) that process in the NTR1 receptor, to propose a 2D pharmacophore. For this purpose, the Klopman-Peradejordi-Gómez (KPG) methodology was used. Calculations are included within the functional density theory (DFT) using the B3LYP / 631G theory level (d, p). The results concerning the biological activity are mainly driven by the interactions at the orbital-orbital level and by charges. These results can be used to propose new quinazoline derivatives with a better response in allosteric modulation of the NTR1 receptor.