Determination of acetamiprid partial-intercalative binding to DNA by use of spectroscopic, chemometrics, and molecular docking techniques
Determination of acetamiprid partial-intercalative binding to DNA by use of spectroscopic, chemometrics, and molecular docking techniques
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使用光谱、化学计量学和分子对接技术测定啶虫脒与 DNA 的部分嵌入结合
DOI：
10.1007/s00216-013-7294-2
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发表时间：
2013-08
影响因子：
4.3
通讯作者：
Yu Li
中科院分区：
文献类型：
--
作者：
Yue Zhang;Guowen Zhang;Xiaoyue Zhou;Yu Li
啶虫脒（Acetamiprid， ACT）是一种广泛用于防治多种害虫的杀虫剂。利用光谱学、化学计量学和分子对接技术确定犊牛胸腺DNA （ctDNA）与ACT相互作用时的结合模式，在分子水平上阐明相互作用机制。荧光滴定表明，ctDNA对ACT的荧光猝灭是一个静态过程。计算出ACT与ctDNA在不同温度下的结合常数为103 ~ 104L mol−1。焓变和熵变的正值表明，结合过程主要是由疏水相互作用驱动的。多元曲线分辨率-交替最小二乘（MCR - ALS）是一种化学计量学方法，用于解析扩展的紫外可见光谱数据矩阵。成功获得了体系中三种反应组分（ACT、ctDNA和ACT - ctDNA复合物）形成高度重叠复合反应的浓度分布和光谱，并用于评价ACT与ctDNA相互作用的进展。单链ctDNA和碘化物猝灭实验、ctDNA熔化研究和粘度测量的结果表明，ACT通过部分插层与ctDNA结合。分子对接研究表明，特异性结合位点主要位于ctDNA的ACT和G-C碱基对之间。利用傅里叶变换红外（FT-IR）光谱分析证实了该对接预测。圆二色性（CD）光谱结果显示，ACT诱导了B-ctDNA形态到a - ctdna形态的构象变化。图乙酰胺与ctDNA部分插入性结合
Acetamiprid (ACT) is an insecticide widely used for controlling a variety of insect pests. The binding mode associated with calf thymus DNA (ctDNA) upon interaction with ACT was determined using spectroscopic, chemometrics, and molecular docking techniques to clarify the interaction mechanism at the molecular level. Fluorescence titration suggested that the fluorescence quenching of ACT by ctDNA is a static procedure. The binding constants between ACT and ctDNA at different temperatures were calculated to be of the order 103−104L mol−1. The positive values of enthalpy and entropy change suggested that the binding process is primarily driven by hydrophobic interactions. Multivariate curve resolution−alternating least squares (MCR−ALS), a chemometrics approach, was used to resolve the expanded UV–visible spectral data matrix. The concentration profiles and the spectra for the three reaction components (ACT, ctDNA, and ACT−ctDNA complex) of the system, which formed a highly overlapping composite response, were then successfully obtained and used to evaluate the progress of ACT interacting with ctDNA. The results of the single-stranded ctDNA and iodide quenching experiments, ctDNA-melting investigations, and viscosity measurements indicated that ACT binds to ctDNA by means of a partial intercalation. Molecular docking studies showed that the specific binding site is mainly located between the ACT and G–C base pairs of ctDNA. This docking prediction was confirmed by use of Fourier-transform infrared (FT-IR) spectral analysis. Results from circular dichroism (CD) spectroscopy revealed that ACT induced a conformational change from the B–ctDNA form to the A–ctDNA form.FigureAcetamiprid partialintercalative binding to ctDNA
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影响因子：
6.1
作者：
M. Tsuboi
通讯作者：
M. Tsuboi
DOI：
10.1016/j.saa.2012.05.045
发表时间：
2012-10
期刊：
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
影响因子：
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作者：
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通讯作者：
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DOI：
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期刊：
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影响因子：
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影响因子：
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作者：
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影响因子：
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作者：
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