【摘要】 用密度泛函方法和分子动力学模拟方法详细研究了具有高效、广谱特点的蒽环类非细胞周期特异性抗肿瘤抗生素阿霉素水溶液的结构特征及其氢键相互作用.其中,密度泛函方法用于优化阿霉素分子的结构,获得用于分子动力学模拟的平衡结构和组成原子的残余电荷;分子动力学模拟研究溶液中阿霉素极性基团周围的水分布.结果表明,阿霉素周围平均约有10.26个水分子与其极性基团形成氢键;其中,作为质子受体形成7.23个氢键,作为质子供体形成3.03个氢键.由于阿霉素极性基团周围的环境不同,与水的相互作用特性不同:作为质子给体形成氢键的是氨基糖苷上的羟基和氨基,其他极性基团只作为质子受体形成氢键.这些极性基团形成氢键的强度顺序为:位于氨基糖苷的羟基和氨基>醌环羰基和D环烷氧基>B环羟基和A环侧链.更多还原

【Abstract】 Ab initio calculations and restrained all-atom molecular dynamics simulations are carried out to study the structural characteristics and the hydrogen-bonds of the aqueous solution of adriamycin, which is a broad spectrum and highly toxic non-specific anticancer antibiotics. On average, each adriamycin molecule forms about 10.26 hydrogen bonds with water molecules in aqueous solution, including 7.23 hydrogen bond accepters and 3.03 hydrogen bond donors. The strength order of the hydrogen bonds between water and adriamycin functional groups is: ammonium and hydroxyl of the amino glycoside>methoxyl and quinone oxygen of C and D rings>hydroxyls and carbonyl of the A and B rings.更多还原