光谱学与分子对接结合解释生物大分子与配体间作用机制的研究进展

doi:10.7517/issn.1674-0475.201204

摘要/Abstract

摘要： 本文综述了近年来利用光谱学数据分析与分子对接计算相结合，在分子层面解释蛋白质、DNA及病毒RNA三类生物大分子与配体相互作用的研究工作。着重介绍了通过光谱分析包括紫外可见光谱、荧光光谱、圆二色光谱、傅里叶红外光谱，以及三维荧光光谱等获得的光谱信号强度及位置的变化，直接或间接获取生物大分子与探针相互作用时大分子结构的改变、对特定基团的影响及热力学参数等信息。同时，分子对接计算可以模拟出配体与受体结合的位置、结合能，以及相互作用类型和距离等，将二者结合，使受体与配体结合机理的分析更加准确可靠。最后，将该领域的研究工作进行总结评价并对未来的发展作出展望。

关键词: 光谱分析, 分子对接, 生物大分子, 探针, 作用机制

Abstract: In this article, the research works combing spectroscopy analysis with molecular docking calculations to explain the interaction between protein, DNA, and viral nucleic acid with ligands on molecular level were summarized. The changes in the intensity and position of spectra signals obtained by spectroscopy instruments including UV-visible spectroscopy, fluorescence spectrum, circular dichroic spectrum, Fourier transform infrared spectrometer and three-dimensional fluorescence spectrum were discussed, which could directly or indirectly obtain information about the structure changes of the macromolecule, the influence on specific groups, and the thermodynamic parameters when macromolecules interact with probes. Meanwhile, molecular docking calculations can simulate the interactions between ligand and receptor, such as docking position, binding energy, type and distance of the interactions, etc. Combining molecular docking with spectroscopy makes the analysis of binding mechanism between receptor and ligand more accurate and reliable. Finally, the research works in this field were summarized and their developments in the future were also prospected.

Key words: spectroscopy analysis, molecular docking, biomacromolecule, probe, interaction mechanism

周玉玳, 戴双雄, 佟斌, 蔡政旭, 石建兵, 董宇平. 光谱学与分子对接结合解释生物大分子与配体间作用机制的研究进展[J]. 影像科学与光化学, 2021, 39(3): 337-347.

ZHOU Yudai, DAI Shuangxiong, TONG Bin, CAI Zhengxu, SHI Jianbing, DONG Yuping. Recent Progress of the Interaction Mechanism between Biomacromolecules with Ligands Based on Combining Spectroscopy Analysis with Molecular Docking[J]. IMAGING SCIENCE AND PHOTOCHEMISTRY, 2021, 39(3): 337-347.

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