Induced circular dichroism in nonintercalative DNA-drug complexes. Sector rules for structural applications
Induced circular dichroism in nonintercalative DNA-drug complexes. Sector rules for structural applications
复制标题
非插入 DNA-药物复合物中诱导圆二色性。
DOI：
10.1021/j100319a049
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
B. Nordén
中科院分区：
文献类型：
--
作者：
M. Kubista;B. Åkerman;B. Nordén
发展了一种基于理想耦合振子模型的算法，用于计算手性大分子外键合的非手性生色团的诱导圆二色性(CD)，并用于提供非插层DNA络合物的CD扇形规则。例如，结合在DNA任一凹槽中的药物分子被预测为正诱导CD，用于电偶极子允许的跃迁(在近紫外区或可见光区域)，其过渡矩指向凹槽，负CD用于力矩垂直于螺旋轴的跃迁。与非插层剂如netropsin，Hoechst 33258，4‘，6-二氨基-2-苯基吲哚和两种三苯甲烷染料的实验CD数据符合得很好。
An algorithm based onan idealized coupled-oscillator model for calculating the induced circular dichroism (CD) of an achiral chromophore externally bound to a chiral macromolecule has been developed andapplied to provide CD sector rules for nonlntercalative DNA complexes. For example, a drug molecule bound in either of the grooves of DNA is predicted to exhibit positive induced CD for electric dipole allowed transitions (in the near-UV or visible region) whose transition moments are pointing along thegroove and negative CD for transitions with moments perpendicular to the helix axis. A fair agreement is noticed with experimental CD data of nonintercalators such as netropsin, hoechst 33258, 4', 6-diamidino-2-phenylindole, and two triphenylmethane dyes.