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- W2413631438 abstract "Isomeric eudesmane-type sesquiterpene lactones: alantolactone (1), isoalantolactone (2) and diplophyllin (3), the main constituents of Inula helenium L. root essential oil, are strong antistaphylococcal agents. Energetically favorable conformations of these were calculated (MM+ and MMFF94 molecular mechanics and AM1 and PM3 semi-empirical methods) and mutually compared. The compounds were additionally described in terms of selected 2D and 3D molecular descriptors. Alantolactone and isoalantolactone mainly adopt U-shaped conformations (>99%, calculated at 298 K; closed geometries), with the carbonyl moiety being rather sterically hindered by the axial methyl group. In contrast, the cyclohexene and lactone rings of diplophyllin are mutually oriented in such a way to give the overall S-shape to the molecule (open geometry). These conformational differences, inherently influencing the optimal interaction of lactones 1-3 with the binding region of target biomolecules, could be, at least partially, responsible for the higher observed antistaphylococcal activity of diplophyllin in comparison with the other two isomeric lactones." @default.
- W2413631438 created "2016-06-24" @default.
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- W2413631438 date "2012-11-01" @default.
- W2413631438 modified "2023-09-26" @default.
- W2413631438 title "Conformational Analysis of Antistaphylococcal Sesquiterpene Lactones from Inula helenium Essential Oil" @default.
- W2413631438 cites W2008233166 @default.
- W2413631438 cites W2063098346 @default.
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- W2413631438 doi "https://doi.org/10.1177/1934578x1200701101" @default.
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