Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater

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...

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Published inMolecules (Basel, Switzerland) Vol. 19; no. 4; pp. 4145 - 4156
Main Authors Bezerra, Eveline, Bezerra-Neto, João, Sales, Francisco, Dos Santos, Ricardo, Martins, Alice, De Lima-Neto, Pedro, Caetano, Ewerton, Albuquerque, Eudenilson, Freire, Valder
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.04.2014
Subjects
antitrypanocidal drug
aqueous environment
benznidazole
Chagas disease
Hydrocarbons
NMR
Nuclear magnetic resonance
optical absorption
Pharmaceuticals
Protozoa
Spectrum analysis
TD-DFT calculations
Brazil
Latin America
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules19044145