盐酸安非他酮多晶型分子间相互作用分析研究

Study of intermolecular interactions of bupropion hydrochloride polymorphs

以多晶型药物盐酸安非他酮为模型药物,探讨晶体结构和分子间相互作用对稳定性影响。对四种晶型从分子构象、分子间氢键等进行了详细比较;利用CrystalExplorer软件中Hirshfeld表面和能量框架模块,从理论上系统地分析了四种晶型中分子间作用方式和作用能的大小。结果显示室温下最稳定的晶型KUMCAX01具有更稳定的分子构象,更高的堆积指数,Cl…H、O…H等较强分子间作用力贡献比例更大,与周围离子总相互作用能更高,为深刻理解多晶型药物晶体构造差异对稳定性的影响提供一定理论依据。

Using the polycrystalline drug bupropion hydrochloride as a model drug,the effects of crystal structure and intermolecular interactions on stability have been investigated.The comparisons have been performed in terms of about the molecular conformation,intermolecular hydrogen bonding,etc.By utilizing the Hirshfeld surface and energy framework modules in the Crystal Explorer soft-ware,the intermolecular interaction modes and energy levels of the four polymorphs from a theoretical perspective have been system-atically analyzed.The results show that the most stable crystal form KUMCAXO1 at room temperature has a more stable molecular conformation,a higher packing index,a greater contribution of strong intermolecular forces such as Cl.H,O...H,and higher total interaction energy with surrounding ions.This provides a theoretical basis for a deeper understanding of the impact of differences in crystal structure of polycrystalline drugs on stability.