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EnglishInositols have been recently reported to show a biological activity as inhibitors of both glycosidase and amyloid-b protein. After having harvested good crystals suitable for single crystal X-ray diffraction, we performed a comparison with the data inferred by means of a molecular dynamics simulation, based on the use of an appropriate Force Field coupled to the most performing charging scheme. This approach allowed a detailed analysis extended to ultra-fine details, such as atomic displacement parameters. It confirmed the good validity of a robust approach already tested by us in previous studies. A NMR analysis of the molecule in solution was also carried out, to compare the structural findings suggested by the X-ray analysis with the ones in solution and avoid confining them to the solid-state. In this framework, we investigated the above-mentioned inhibiting activity of a class of inososes, by means of a molecular docking investigation, which proved the suggested validity of the studied compound as inhibitor of the alfa-glucosidase
| Autori interni: | ||
| Autori: | D'ANDREA F; Pistarà V; Lombardo GM; Rescifina A; Bacch A; Punzo F | |
| Titolo: | Experimental and in silico characterization of a biologically active inosose | |
| Anno del prodotto: | 2013 | |
| Digital Object Identifier (DOI): | 10.1007/s11224-013-0221-5 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
http://hdl.handle.net/11568/158847
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