CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Computational study and spectroscopic investigations of antihypertensive drugs
Autor/es:
ISLAS, M.S.; FRANCA, C.A.; ETCHEVERRY, S.B.; FERRER, E.G.; WILLIAMS, P.A.M.
Revista:
VIBRATIONAL SPECTROSCOPY
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2012 vol. 62 p. 143 - 143
ISSN:
0924-2031
Resumen:
Sartans are orally active non-peptide molecules that competitively block the access of the AT1 receptor to angiotensin II used to treat hypertension and related pathologies. In particular, candesartan and valsartan are currently used in clinical therapy, and it is of interest to characterize them and their anionic forms under physiological conditions by means of their vibrational properties. The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FTIR) spectra of candesartan, valsartan in their protonated and deprotonated forms were recorded in the solid phase. The vibrational wavenumbers, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-31+G(d,p) basis set, and theoretical spectrograms have been constructed. The scaled theoretical wavenumbers showed very good agreement with the experimental values. A detailed interpretations of the infrared and Raman spectra were performed for both the synthetic and the bioactive drugs.
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