Add time:08/17/2019         Source:sciencedirect.com

Crystal and solution state conformations of two taxoids, taxinine and taxinine B, inhibiting the drug transport by P-glycoprotein in multidrug-resistant cells, were analyzed by X-ray crystallographic analysis and ROE experiments. This study demonstrated that in solid state, both taxinine and taxinine B took similar cage conformation in which A-ring and the cinnamoyl side chain at C-ring were specially very close to each other. These conformations were also observed in their solution conformations deduced by ROE correlations in CDCl3, Monte Carlo simulation using MM2∗ force field, and semiempirical molecular orbital calculation using PM3 method.

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