Fischer G, Pindur U
Institut für Pharmazie, Fachbereich Chemie und Pharmazie der Johannes-Gutenberg Universität Mainz, Germany.
Pharmazie. 1999 Feb;54(2):83-93.
Computer molecular modeling studies of some complexes of amsacrine-derivatives with B-DNA-hexanucleotides were performed to shed new light on the DNA-binding mode of these drugs. The studies are based on routine methods, as are the semiempirical calculations, conformational analyses of the ligands, interaction field analyses, force field and molecular dynamics simulations of ligand/base paired DNA-complexes. The predictions suggest that the tested 9-anilino-acridines 1, 3 and 4 bind by intercalation to the base-paired oligonucleotides. Depending on the substitution pattern of the tested 9-anilino-acridine-series compounds, some distinct binding modes and base sequence selectivities were observed.
进行了一些氨吖啶衍生物与B-DNA六核苷酸复合物的计算机分子模拟研究，以进一步了解这些药物的DNA结合模式。这些研究基于常规方法，半经验计算、配体的构象分析、相互作用场分析、配体/碱基配对DNA复合物的力场和分子动力学模拟也是如此。预测表明，测试的9-苯胺基吖啶1、3和4通过插入与碱基配对的寡核苷酸结合。根据测试的9-苯胺基吖啶系列化合物的取代模式，观察到了一些不同的结合模式和碱基序列选择性。
