Alvarado-Soto Leonor, Ramirez-Tagle Rodrigo
Laboratorio de Bionanotecnologia, Universidad Bernardo O'Higgins, General Gana 1780, Chile.
Materials (Basel). 2015 Jun 29;8(7):3938-3944. doi: 10.3390/ma8073938.
Hexanuclear rhenium complexes are promising candidates for use as antitumor drugs. However, to date, there has been no investigation into the nature of their binding to DNA. In this study, density functional theory (DFT) was used to examine the binding of [Re₆Se₈(OH)₂(H₂O)₄] to the DNA purine base guanine. The geometrical structures of cluster-guanine adducts in water were modeled at the zero order regular approximation (ZORA)-PW91 level. Calculating the bond energies allowed us to compare the and forms of the cluster, and a possible manners of interaction between [Re₆Se₈(OH)₂(H₂O)₃] clusters and DNA was obtained and explained.
六核铼配合物有望成为抗肿瘤药物。然而，迄今为止，尚未对它们与DNA结合的性质进行研究。在本研究中，采用密度泛函理论（DFT）来研究[Re₆Se₈(OH)₂(H₂O)₄]与DNA嘌呤碱基鸟嘌呤的结合。在零级正则近似（ZORA）-PW91水平上模拟了水中簇-鸟嘌呤加合物的几何结构。通过计算键能，我们能够比较簇的两种形式，并得出并解释了[Re₆Se₈(OH)₂(H₂O)₃]簇与DNA之间可能的相互作用方式。
