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有机晶体多晶型调控的规律研究对于医药、燃料、农药等行业具有重要意义。茶碱是一种甲基嘌呤类似物,具有Ⅰ、Ⅱ、Ⅲ、Ⅳ和M 5种多晶型。由于腺嘌呤核苷与茶碱结构具有相似性,研究了腺嘌呤核苷组成的寡聚核苷酸对茶碱溶液结晶过程的影响。结果表明采用寡聚核苷酸d(A10)、d(A20)为添加剂,能够显著影响乙醇-水体系降温结晶过程中茶碱多晶型的形成,促进M晶型生成。分子模拟计算揭示了腺嘌呤碱基组成的核苷酸片段与茶碱M晶型重要晶面之间的相互作用能最强,正是这种强相互作用促进了茶碱结晶过程中M晶型的生长。
The study on the regulation of the polymorphism of organic crystals is of great significance to the industries of medicine, fuel and pesticide. Theophylline is a methylpurine analog with five polymorphic forms I, II, III, IV and M. Due to the similarities of adenine nucleoside and theophylline structure, the effect of adenine nucleotides on the crystallization of theophylline solution was studied. The results showed that using oligo d (A10) and d (A20) as additives, the formation of theophylline polymorphism and the formation of M crystal form could be significantly affected by the cooling crystallization in ethanol-water system. Molecular modeling calculations revealed that the nucleotide sequence of the adenine base interacts most strongly with the important crystal plane of the theophylline M crystal form and it is this strong interaction that promotes the formation of the M crystal in the theophylline Growth.