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Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method

机译：新设计的苯并咪唑基金属介导的DNA基础与DFT方法的理论研究

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摘要

DNA has the genetic information storage and transmission capacity according to the sequential order of the monomer and creates a central role in the chemical evolution by copying itself with the proliferation feature. Watson-Crick base pairs define two base pairs with hydrogen bonds. If metal coordination bonds replace hydrogen bonds more stable alternative metallo-DNA sequence can be established. If the replication feature can be obtained for the metallo-DNA, this will greatly benefit the creation of DNA computer keys. In this study, a new type of benzimidazole based metallo-DNA sensors consisting of a connector unit that unsaturated azinil bridge linked to Watson-Crick base pairs with Ni2+, Hg2+, Zn2+, Ag+, Pt2+, Pd2+ metal cations and a benzimidazole has been designed. Absorption and emission spectrum of the newly designed aqua medium based fluorophore and their metallo-DNA sensors with selected cations have been theoretically investigated by using DFT method. The logic gates of selected possible sensors which response in the visible region have also been examined in detail in acidic and water phase. As a result of calculated absorption-emission spectrum data show that T-Hg-A-Bnz, A-Ni-T-Bnz, C-Pt-G-Bnz, C-Ni-C-Bnz complexes produce OR gate. T-Zn-T-Bnz and G-Pt-C-Bnz results demonstrated XOR and AND logic gate, respectively.
机译：DNA根据单体的顺序具有遗传信息存储和传输能力，并通过将自身复制具有增殖特征来在化学进化中产生核心作用。 Watson-Crick碱基对用氢键定义两个碱基对。如果金属配位键代替氢键，则可以建立更稳定的替代物质-DNA序列。如果可以为Metallo-DNA获得复制功能，这将极大地有利于DNA计算机键的创建。在本研究中，设计了一种新型的基于苯并咪唑的金属DNA传感器，包括连接器单元，该连接器单元由连接到Watson-Crick碱对，与Ni2 +，Hg2 +，Zn2 +，Ag +，Pt2 +，Pd2 +金属阳离子和苯并咪唑连接的不饱和Azinil桥组成。通过使用DFT方法理论上研究了新设计的Aqua培养基荧光团的吸收和发射光谱及其具有所选阳离子的金属DNA传感器。在酸性和水相中，还在可见区域中的响应的所选可能传感器的逻辑栅极。由于计算的吸收 - 发射光谱数据显示，T-HG-A-BNZ，A-Ni-T-BNZ，C-PT-G-BNZ，C-Ni-C-BNZ复合物产生或浇口。 T-ZN-T-BNZ和G-PT-C-BNZ结果分别显示出XOR和逻辑门。

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