DRUG BINDING TO UNUSUAL NUCLEIC ACID STRUCTURES

我们正在研究不寻常病毒的特定分子识别 DNA和RNA结构，如平行双链，三链， 四链体和小分子的RNA假结。有一些 表明这些类型的结构可能存在于活体中的证据 它们可能代表着药物开发的独特靶点。我们有 确定了一种配体，该配体与 [D(G4T4G4)]2四链，确定了其溶液结构 使用2D核磁共振。我们的大部分结构确定工作以及 基于码头的调查在很大程度上依赖于MidasPlus的使用。为 例如，我们所有的结构都进行了目测检查 使用MidasPlus，可以提供非常有用的距离和角度 任何结构的信息。能够与多个人合作 不同的分子在评价结合力方面是至关重要的 一种分子与另一种分子的结合，如我们对配体结合的研究 四链和RNA双链。

We are investigating the specific molecular recognition of unusual DNA and RNA structures such as parallel duplexes, triplexes, quadruplexes and RNA pseudoknots by small molecules. There is some evidence suggesting that these types of structures may exist in vivo and they may represent unique targets for drug development. We have identified a ligand that forms a specific complex with the [d(G4T4G4)]2 quadruplex and have determined its solution structure using 2D NMR. Much of our structure determination work as well as DOCK-based investigations relies heavily on the use of MidasPlus. For example, visual examination of all of our structures is carried out with MidasPlus, which can provide very helpful distance and angle information for any structure. The ability to work with several different molecules is of crucial importance in evaluating the binding of one molecule to another, as in our work on ligand binding to quadruplexes and RNA duplexes.