The purpose of this study is to explore the inclusion mechanism of sarafloxacin/β- cyclodextrin inclusion complex and explain the fundamental reasons for the improvement of physical and biological properties of cyclodextrin inclusion complex. Through phase solubility analysis, continuous change techniques of chemometrics, nuclear magnetic resonance(NMR) and molecular dynamics simulation techniques, the inclusion complex of sarafloxacin/β-cyclodextrin was studied by chemometrics, molecular docking and one-dimensional and two-dimensional nuclear magnetic resonance spectroscopy. The characterization experiment proved that the inclusion complex of sarafloxacin/β-cyclodextrin was successfully prepared. Finally, the dissolution efficiency of sarafloxacin/β-cyclodextrin inclusion complex was determined in different media. According to the correlation classification, the phase solubility analysis curve is AL. in the continuous change analysis results of chemometrics, when the molar ratio of sarafloxacin is 0.5, the solubility of sarafloxacin is the highest. The result of one-dimensional nuclear magnetic resonance analysis showed that the proton integral area ratio of sarafloxacin to β-cyclodextrin was 1：1. The results showed that the stoichiometric ratio of sarafloxacin/β-cyclodextrin inclusion complex was 1：1. The results of two-dimensional nuclear magnetic resonance spectroscopy and molecular dynamics simulation show that in the structure of sarafloxacin/β-cyclodextrin inclusion complex, several hydrogen bonds are formed between the drug molecule of sarafloxacin and the inner wall of β-cyclodextrin. And sarafloxacin enters into β-cyclodextrin from the side of the larger cavity, its material structure is stable, the matching of surface hydrophobicity and electrostatic force is reasonable, and the overall repulsion is low. The dissolution efficiency of sarafloxacin/β-cyclodextrin inclusion complex in different media is significantly higher than that of its physical mixture and has excellent properties. Through the explanation of the package and mechanism, this study plays a positive role in improving the dissolution efficiency of many insoluble drugs and the promotion and application of fluoroquinolones.