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首页> 外文期刊>International Journal of Electrochemical Science >Computational Studies on Effects of Efavirenz as an Anticancer Drug on DNA: Application in Drug Design
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Computational Studies on Effects of Efavirenz as an Anticancer Drug on DNA: Application in Drug Design

机译：依法韦仑作为抗癌药对DNA影响的计算研究：在药物设计中的应用

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This research is designed to further understand the physicochemical interaction between the novel drugEFZ, 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 EFZ and DNA presented this complex tobe fully capable of participating in the formation of a stable intercalation site. Furthermore, themolecular geometries of EFZ 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 adeninethymine (AT) and guaninecytosine (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 theintercalatorbase pair complexes were found to be -5.55 kcal/mol and -7.52 kcal/mol for ATEFZand GCEFZ, 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drugEFZ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。 EFZ与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EFZ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。 DFTB方法研究了分离的嵌入剂的性质及其与腺嘌呤（AT）和鸟嘌呤胞嘧啶（GC）核酸碱基对的堆积相互作用，该方法是DFT方法的近似版本，已扩展为涵盖伦敦的分散能。发现嵌入剂对的配合物的B3LYP / 6-31G *稳定能对于ATEFZ和GCEFZ分别为-5.55kcal / mol和-7.52kcal / mol。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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