Institut für Umweltforschung, Universität Dortmund, Dortmund, Germany.
Biopolymers. 2012 Feb;97(2):134-44. doi: 10.1002/bip.21714. Epub 2011 Sep 6.
The structure and properties of the 11 Camptothecin derivatives (CPTs) and their different mono-, di-, and triprotonated forms, depending on the number of proton accepting centers in the molecules are studied both theoretically and experimentally by quantum chemical approaches, electronic absorption, and CD spectroscopy. The study of the protonated forms of the CPTs and search of the electron-withdrawing groups is crucial of the water-solubility of the novel medications. Thus, the model interaction of the different protonated molecular species with the Topoisomerase I-DNA complex are elucidated and discussed with a view to understand the mode of binding of the CPTs depending on the type of the substituents and pH of the medium.
通过量子化学方法、电子吸收和圆二色性光谱学，对 11 种喜树碱衍生物（CPTs）及其不同的单质子化、二质子化和三质子化形式的结构和性质进行了理论和实验研究，这取决于分子中质子接受中心的数量。研究 CPTs 的质子化形式和寻找吸电子基团对于新型药物的水溶性至关重要。因此，阐明并讨论了不同质子化分子物种与拓扑异构酶 I-DNA 复合物的模型相互作用，以期根据取代基的类型和介质的 pH 值来理解 CPTs 的结合模式。
