| Title | Use of molecular graphics as an aid in the study of conformational properties of aminoalkylindoie pravadoline and the analgesic cannabinoid CP-55,940 | |
| Authors | Thomas Mavromoustakos, De-Ping Yang, Efthimia Theodoropoulou and Alexandra Makriyannis
National Hellenic Research Foundation, Institute of Organic and Pharmaceutical Chemistry, Athens 116 35, Greece |
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| Citation | Mavromoustakos, T., Yang, D.-P., Theodoropoulou, E., Makriyannis, A.: Use of molecular graphics as an aid in the study of conformational properties of aminoalkylindoie pravadoline and the analgesic cannabinoid CP-55,940, Epitheorese Klin. Farmakol. Farmakokinet. 9(2-3): 113-116 (1995) | |
| Publication Date | 1995 | |
| Full Text Language | English | |
| Order – Buy | Ηλεκτρονική Μορφή: pdf (10 €) – Digital Type: pdf (10 €)
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| Keywords | Molecular modelling, NMR spectroscopy, pravadoline, CP-55,940. | |
| Other Terms | review article | |
| Summary | Many algorithms have been developed for conformational search analysis. This analysis is used to find the global minimum or a set of low energy conformers of a chemical structure. When computational analysis is combined with NMR data it constitutes a valuable tool in search analysis methods (GRID SCAN, Monte Carlo, Boltzmann Jump, Dynamics). When computational analysis is combined with Nuclear Magnetic Resonance (NMR) data it constitutes a valuable tool in the hands of the medicinal chemist An example is given with the conformational analysis of the aminoalkylindole pravadoline using 2D-NMR techniques and computational molecular modelling. Its molecular features were compared with that of the analgesic non-classical canabinoid CP-55,940 using superimposition techniques. The results showed that the apparent structural dissimilarities of the AAI and cannabinoid prototypes can be reconciled when closer examination of their structures is undertaken. | |
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Online ISSN 1011-6575
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