Next Article in Journal
Bondonic Effects in Group-IV Honeycomb Nanoribbons with Stone-Wales Topological Defects
Previous Article in Journal
Turn-on Type Chemical Sensing of Vitamin K4 by Fluorene Dendrimers with Naphthalene Segments
Molecules 2014, 19(4), 4145-4156; doi:10.3390/molecules19044145
Article

Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater

1, 2, 3, 3, 1, 2, 4,* , 5 and 3
1 Departamento de Análises Clínicas e Toxicológicas, Universidade Federal do Ceará, Campus do Porangabuçu, Fortaleza 60430-270, CE, Brazil 2 Departamento de Química Analítica e Fisico-Química, Universidade Federal do Ceará, Campus do Pici, Fortaleza 60440-900, CE, Brazil 3 Departamento de Física, Universidade Federal do Ceará, Campus do Pici, Caixa Postal 6030,Fortaleza 60440-900, CE, Brazil 4 Instituto Federal de Educação, Ciência e Tecnologia do Ceará, Av. Treze de Maio, 2081, Benfica,Fortaleza 60040-531, CE, Brazil 5 Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, Natal-RN 59072-970, Brazil
* Author to whom correspondence should be addressed.
Received: 26 January 2014 / Revised: 24 February 2014 / Accepted: 14 March 2014 / Published: 2 April 2014
(This article belongs to the Section Medicinal Chemistry)
View Full-Text   |   Download PDF [2814 KB, 18 June 2014; original version 18 June 2014]   |   Browse Figures

Abstract

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.
Keywords: benznidazole; antitrypanocidal drug; optical absorption; TD-DFT calculations; aqueous environment benznidazole; antitrypanocidal drug; optical absorption; TD-DFT calculations; aqueous environment
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Share & Cite This Article

Export to BibTeX |
EndNote


MDPI and ACS Style

Bezerra, E.M.; Bezerra-Neto, J.R.; Sales, F.A.M.; dos Santos, R.P.; Martins, A.M.C.; de Lima-Neto, P.; Caetano, E.W.S.; Albuquerque, E.L.; Freire, V.N. Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater. Molecules 2014, 19, 4145-4156.

View more citation formats

Supplement

Related Articles

Article Metrics

Comments

Citing Articles

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert