The pyridostatin (PDS) represents the lead compound of a family of G-quadruplex (G4) stabilizing synthetic small molecules based on a N,N′-bis(quinolinyl)pyridine-2,6-dicarboxamide scaffold. Interestingly, a PDS derivative, the carboxypyridostatin (cPDS), has the peculiarity to exhibit high molecular specificity for RNA over DNA G4. This work is aimed at rationalizing the selectivity of cPDS versus TERRA G4 by means of molecular dynamics and docking simulations, coupled to better understand the binding mode of these compounds to telomeric G4 structures.

中文翻译：

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对G-四链体结构的羧基吡啶斯达汀的分子识别：为什么偏爱RNA？

嘧啶他汀（PDS）代表G-四链体（G4）家族中稳定的合成小分子，该小分子基于N，N'-双（喹啉基）吡啶-2,6-二甲酰胺骨架。有趣的是，PDS衍生物羧基吡啶酮抑制素（c PDS）具有比DNA G4对RNA表现出高分子特异性的独特性。这项工作旨在通过分子动力学和对接模拟合理化c PDS对TERRA G4的选择性，以更好地理解这些化合物与端粒G4结构的结合模式。