Setzer William N, Rozmus Glenn F, Setzer Mary C, Schmidt Jennifer M, Vogler Bernhard, Reeb Sabine, Jackes Betsy R, Irvine Anthony K
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA.
J Mol Model. 2006 Jul;12(5):703-11. doi: 10.1007/s00894-005-0047-1. Epub 2006 Apr 7.
The crude dichloromethane bark extract of Pilidiostigma tropicum (Myrtaceae) from north Queensland, Australia, shows antibacterial and cytotoxic activity. Bioactivity-directed separation led to the isolation of rhodomyrtoxin B and ursolic acid-3-p-coumarate as the biologically active materials. The structures of these compounds were elucidated on the basis of spectral analysis. The intercalation interaction of rhodomyrtoxin B with DNA was investigated using molecular mechanics and ab initio molecular-orbital techniques. A favorable pi-pi interaction between rhodomyrtoxin B and the cytosine-guanine base pair is predicted, but the orientation of the interaction cannot be predicted based on frontier molecular orbitals.
来自澳大利亚昆士兰北部的热带梨果寄生（桃金娘科）的二氯甲烷粗树皮提取物具有抗菌和细胞毒性活性。通过生物活性导向分离，得到了具有生物活性的物质——玫红菌素B和熊果酸-3-p-香豆酸。基于光谱分析阐明了这些化合物的结构。使用分子力学和从头算分子轨道技术研究了玫红菌素B与DNA的嵌入相互作用。预计玫红菌素B与胞嘧啶-鸟嘌呤碱基对之间存在有利的π-π相互作用，但基于前沿分子轨道无法预测这种相互作用的方向。
