Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater

Molecules

Alice M. C. Martins¹  Eveline M. Bezerra¹  Eudenilson L. Albuquerque²  Ricardo P. dos Santos³  Francisco A. M. Sales³  Valder N. Freire³  João R. Bezerra-Neto⁴  Pedro de Lima-Neto⁴  Ewerton W. S. Caetano⁵ 

[1] Departamento de Análises Clínicas e Toxicológicas, Universidade Federal do Ceará, Campus do Porangabuçu, Fortaleza 60430-270, CE, Brazil;Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, Natal-RN 59072-970, Brazil;Departamento de Física, Universidade Federal do Ceará, Campus do Pici, Caixa Postal 6030,Fortaleza 60440-900, CE, Brazil;Departamento de Química Analítica e Fisico-Química, Universidade Federal do Ceará, Campus do Pici, Fortaleza 60440-900, CE, Brazil;Instituto Federal de Educação, Ciência e Tecnologia do Ceará, Av. Treze de Maio, 2081, Benfica,Fortaleza 60040-531, CE, Brazil;

关键词: benznidazole;    antitrypanocidal drug;    optical absorption;    TD-DFT calculations;    aqueous environment;   

DOI  :  10.3390/molecules19044145

来源: DOAJ

【 摘 要 】

UV-vis optical absorption spectra of the antitrypanocidal drug benznidazole solvated in water were measured for various concentrations. The spectra show a prominent peak around 3.80 eV, while deconvolution of the UV-vis optical absorption spectra revealed six bands centered at 3.60, 3.83, 4.15, 4.99, 5.60, and 5.76 eV. Benznidazole electronic transitions were obtained after density functional theory (DFT) calculations within the polarized continuum (PCM) model for water solvation. Molecular geometry optimizations were carried out, and the measured absorption peaks were related to specific molecular orbital transitions obtained within the time dependent DFT (TD-DFT) with excellent agreement between theory and experiment.

【 授权许可】

Unknown