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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >CRYSTAL AND MOLECULAR STRUCTURE OF PACLITAXEL (TAXOL)
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CRYSTAL AND MOLECULAR STRUCTURE OF PACLITAXEL (TAXOL)

机译：PACLITAXEL（TAXOL）的晶体和分子结构

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Paclitaxel (formerly called taxol), an important anticancer drug, inhibits cell replication by binding to and stabilizing microtubule polymers, As drug-receptor interactions are governed by the three-dimensional stereochemistries of both participants, we have determined the crystal structure of paclitaxel to identify its conformational preferences that may be related to biological activity, The monoclinic crystals contain two independent paclitaxel molecules in the asymmetric unit plus several water and dioxane solvent molecules. Taxane ring conformation is very similar in both paclitaxel molecules and is similar to the taxane ring conformation found in the crystal structure of the paclitaxel analogue docetaxel (formerly called taxotere). The two paclitaxel molecules have carbon-13 side-chain conformations that differ from each other and from that of the corresponding side chain in the docetaxel crystal structure, The carbon-13 sidechain conformation of one paclitaxel molecule is similar to what was proposed from NMR studies done in polar solvents, while that of the other paclitaxel molecule is different and hitherto unobserved, The paclitaxel molecules interact with each other and with solvent atoms through an extensive network of hydrogen bonds. Analysis of the hydrogen-bonding network together with structure-activity studies may suggest which atoms of paclitaxel are important for binding to microtubule receptors. [References: 22]
机译：紫杉醇（以前称为紫杉醇）是一种重要的抗癌药物，它通过结合并稳定微管聚合物来抑制细胞复制。由于药物-受体相互作用受两位参与者的三维立体化学控制，我们已经确定了紫杉醇的晶体结构以鉴定单斜晶体在不对称单元中包含两个独立的紫杉醇分子，以及数个水和二恶烷溶剂分子。紫杉烷环构象在两个紫杉醇分子中都非常相似，并且与在紫杉醇类似物多西紫杉醇（以前称为紫杉醇）的晶体结构中发现的紫杉烷环构象相似。这两个紫杉醇分子具有彼此不同的碳13侧链构象，并且与多西紫杉醇晶体结构中相应侧链的构象不同。一个紫杉醇分子的碳13侧链构象与NMR研究所提出的相似。尽管紫杉醇分子是在极性溶剂中完成的，但其他紫杉醇分子的极性是不同的，并且迄今尚未发现。紫杉醇分子通过广泛的氢键网络彼此相互作用，并与溶剂原子相互作用。氢键网络的分析以及结构活性研究可能表明紫杉醇的哪些原子对于与微管受体的结合很重要。 [参考：22]

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