biogenesis of triterpene dimers from orthoquinones related to quinonemethides: theoretical study on the reaction mechanism
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ID: 163777
2016
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Abstract
The biogenetic origin of triterpene dimers from the Celastraceae family has been proposed as assisted hetero-Diels-Alder reaction (HDA). In this work, computational calculation of HDA between natural quinonemethides (tingenone and isopristimerol) and hypothetical orthoquinones has been performed at the M06-2X/6-31G(d) level of theory. We have located all the HDA transition states supporting the biogenetic route via HDA cycloadditions. We found that all reactions take place through a concerted inverse electron demand and asynchronous mechanism. The enzymatic assistance for dimer formation was analyzed in terms of the calculated transition state energy barrier.
| Reference Key |
quesadas-rojas2016moleculesbiogenesis
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|---|---|
| Authors | ;Mariana Quesadas-Rojas;Gonzalo J. Mena-Rejón;David Cáceres-Castillo;Gabriel Cuevas;Ramiro F. Quijano-Quiñones |
| Journal | Journal of ethnopharmacology |
| Year | 2016 |
| DOI |
10.3390/molecules21111551
|
| URL | |
| Keywords | Keywords not found |
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