Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 17, Issue 13, Pages 4604-4611Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2009.04.067
Keywords
5-Nitroindazole; Cyclodextrin; Molecular modeling; NMR; ESR
Funding
- CSIC [16/07-08]
- Fondecyt [1071068, 11080038, UMC-0204]
- Chemical and Pharmaceutical Science Faculty of University of Chile
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Four different 5-nitroindazole derivatives (1-4) and its inclusion with Heptakis(2,6-di-O-methyl)-beta-cyclodextrin (DM beta CD) were investigated. The stoichiometric ratios and stability constants describing the extent of formation of the complexes were determined by phase-solubility measurements obtaining in all cases a type-A(L) diagram. Also electrochemical studies were carried out, where the observed change in the E-PC value indicated a lower feasibility of the nitro group reduction. The same behavior was observed in the ESR studies. The detailed spatial configuration is proposed based on 2D NMR methods. These results are further interpreted using molecular modeling studies. The latter results are in good agreement with the experimental data. (C) 2009 Elsevier Ltd. All rights reserved.
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