1. The use of residual dipolar couplings for conformational analysis of non-steroidal anti-inflammatory drugs dissolved in weakly ordering media.
- Author
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Di Pietro, Maria Enrica, Celebre, Giorgio, Salvino, Rosachiara Antonia, Aroulanda, Christie, Merlet, Denis, and De Luca, Giuseppina
- Subjects
CONFORMATIONAL analysis ,NUCLEAR magnetic resonance ,NUCLEAR magnetic resonance spectroscopy ,CHEMICAL reactions ,HYDROGEN bonding - Abstract
The three-dimensional structure and conformational equilibrium of flexible bioactive molecules in solution are of considerable importance in clarifying their role in chemical and biological activity, since their action takes place in a liquid medium. The use of residual dipolar couplings (RDCs) recently emerged as a promising and effective method to address this kind of investigation. In this brief review, the conformational analysis of several flexible non-steroidal anti-inflammatory drugs, belonging to the class of salicylates and a-arylpropionic acids (profens), is described using the RDCs measured in weakly aligning poly-γ-benzyl-L-glutamate solutions. By combining these experimental parameters, extracted by using different mono- and bi-dimensional nuclear magnetic resonance experiments, with the theoretical additive potential-direct probability description approach, accurate descriptions of the probability distributions have been obtained for all the drug molecules selected. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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