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目的:分析淀粉、果胶等共性高分子物质与小分子药效物质的共存状态及相互作用。方法:选择黄连解毒汤模拟液为研究对象,使用计算机仿真技术,对分析物质进行建模、体系能量最小化、计算总体系能量、计算共性高分子单独存在时的能量、计算小分子药效物质单独存在时的能量,分析淀粉、果胶等共性高分子物质与小檗碱、巴马丁、黄芩苷、栀子苷的相互作用关系。结果:淀粉、果胶与小檗碱、巴马汀为相互吸引关系,与黄芩苷为弱相互吸引关系,而与栀子苷则为相互排斥作用;淀粉与小檗碱、巴马丁、黄芩苷、栀子苷的平均相互作用能依次为-32.159,-28.630,-5.974,234.295 kcal·mol-1,果胶与小檗碱、巴马丁、黄芩苷、栀子苷的相互作用能平均值分别为-19.717,-19.804,-1.067,253.258 kcal·mol-1;淀粉、果胶和小分子药效物质的分离容易顺序依次为栀子苷>黄芩苷>巴马汀>小檗碱。结论:共性高分子和小分子药效物质间的相互作用由范德华力占主导地位,静电作用较小(3%~15%),相互作用能的大小和正负值与药效物质的空间位置有关。
OBJECTIVE: To analyze the coexistence state and interaction of common macromolecular substances such as starch and pectin with small molecule drug substance. Methods: The simulation liquid of Huanglian Jiedu Decoction was chosen as the research object. The computer simulation technique was used to model the analytes, minimize the energy of the system, calculate the energy of the total system, calculate the energy of the common macromolecule alone, The energy existed alone, the analysis of starch, pectin and other common macromolecular substances with berberine, parmatidine, baicalin, geniposide interactions. Results: Starch, pectin and berberine, palmatine attract each other, and baicalin weakly attract each other, and jasminoidin are mutually exclusive; starch and berberine, parmatidine, baicalin , The average interaction of geniposide can -32.159, -28.630, -5.974,234.295 kcal · mol-1, pectin and berberine, palmatine, baicalin, geniposide average interaction energy respectively -19.717, -19.804, -1.067,253.258 kcal · mol-1, respectively. The order of separation of starch, pectin and small molecule drug substance was geniposide> baicalin> palmatine> berberine. CONCLUSION: The interaction between common macromolecules and small molecule drug substances is dominated by van der Waals forces with small electrostatic charge (3% ~ 15%), the size and the positive and negative values of the interaction energy and the spatial location of the drug substance related.