DRUG BINDING TO UNUSUAL NUCLEIC ACID STRUCTURES

我们正在研究特殊的分子识别 DNA和RNA结构，如平行双链体，三链体， 四链体和RNA假结。 有一些 有证据表明，这些类型的结构可能存在于体内 并且它们可能代表药物开发的独特靶点。 我们有 确定了一种配体，该配体与 [d（G_4T_4G_4）]_2四链体，并测定了其溶液结构 使用2D NMR。 我们的大部分结构确定工作以及 基于DOCK的调查在很大程度上依赖于MidasPlus的使用。 为 例如，对我们所有的结构进行目视检查， 使用MidasPlus，它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 不同的分子是至关重要的，在评估结合 一个分子与另一个分子的结合，就像我们在配体与 四链体和RNA双链体。

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.