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

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.