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首页> 外文期刊>International Journal of Electrochemical Science >Electronic and Geometry Studies on Swainsonine, DNA Base Pairs and its Complex
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Electronic and Geometry Studies on Swainsonine, DNA Base Pairs and its Complex

机译：Swainsonine，DNA碱基对及其复合物的电子和几何研究

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This research is designed to further understand the physicochemical interaction between the novel drugSW, and its biological receptor DNA. The ultimate goal is to design drugs that interact more withDNA. Understanding the physicochemical properties of the drug as well as the mechanism by which itinteracts with DNA should ultimately enable the rational design of novel anti-cancer or anti-viraldrugs. Molecular modeling on the complex formed between SW and DNA presented this complex tobe fully capable of participating in the formation of a stable intercalation site. Furthermore, themolecular geometries of SW and DNA bases (Adenine, Guanine, Cytosine and Thymine) wereoptimized with the aid of the B3LYP/6-31G* method. The properties of the isolated intercalator and itsstacking interactions with adenine thymine (AT) and guanine cytosine (GC) nucleic acid base pairswere studied with the DFTB method, an approximate version of the DFT method that was extended tocover the London dispersion energy. The B3LYP/6-31G* stabilization energies of theintercalator base pair complexes were found to be -43.92 kcal/mol and -50.20 for AT SW andGC SW, respectively. It was concluded that dispersion energy and the electrostatic interactioncontributed to stability of the intercalatorDNA base pair complexes. Results from comparison of theDFTB method and HF method conclude close results and support each other.
机译：这项研究旨在进一步了解新型drugSW及其生物受体DNA之间的物理化学相互作用。最终目标是设计与DNA相互作用更多的药物。理解药物的理化性质以及与DNA相互作用的机制最终应能够合理设计新型抗癌药或抗病毒药。在SW和DNA之间形成的复合物的分子模型表明该复合物完全能够参与形成稳定的嵌入位点。此外，借助B3LYP / 6-31G *方法优化了SW和DNA碱基（腺嘌呤，鸟嘌呤，胞嘧啶和胸腺嘧啶）的分子几何构型。使用DFTB方法研究了分离的嵌入剂的性质及其与腺嘌呤胸腺嘧啶（AT）和鸟嘌呤胞嘧啶（GC）核酸碱基对的堆叠相互作用，DFTB方法是DFT方法的近似版本，已扩展以涵盖伦敦的分散能。对于AT SW和GC SW，嵌入剂碱基对配合物的B3LYP / 6-31G *稳定能分别为-43.92 kcal / mol和-50.20。结论是，分散能和静电相互作用有助于嵌入剂DNA碱基对复合物的稳定性。 DFTB方法和HF方法的比较结果得出了接近的结果并相互支持。

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