Interactions between pairs of antimalarial drugs studied by experimental and ab initio13C NMR chemical shifts
β Scribed by Leah B. Casabianca; Angel C. de Dios
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 178 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.1755
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β¦ Synopsis
Abstract
The interactions between the antimalarial drugs chloroquine (CQ) and amodiaquine (AQ), chloroquine and quinine (QN), and amodiaquine and quinine are studied by ^13^C NMR. Experimental changes in chemical shift are compared to nucleusβindependent chemical shifts to determine the best structure of the complex formed by each drug pair in solution. Structures of the CQβAQ and CQβQN complexes are found to be similar to those found previously for the drug dimers. On the other hand, the best solution structure for the AQβQN complex suggests that the quinoline rings of the two drugs are at an angle with respect to each other. Copyright Β© 2006 John Wiley & Sons, Ltd.
π SIMILAR VOLUMES
Ab initio IGLO (individual gauge for localized molecular orbital) methods of SCF-MO theory were used to extend studies of the conformational dependences of isotropic 13C NMR chemical shifts to n-hexane and three 1-substituted pentanes (X \ CN, OH, F). Isotropic shifts were obtained as a func-XCH 2 C
Analyses of 13C chemical shielding tensors for powder samples of a-helix-rich poly-L-alanine (pALA) and the mechanically stretched b-sheet pALA Γlms were performed by solid-state two-dimensional spin-echo (2DSE) NMR spectroscopy. From the iterative Γtting of 2DSE spectra with spectrum simulations, i