摘要
尝试了用量子化学 AM1方法研究 2种喹诺酮类药物的热降解机理 .按照 TG- DTG热重仪测定的依诺沙星、诺氟沙星分子热降解曲线 ,首次利用 AM1方法分别计算了这些分子的优势构型和它们原子对作用能 ,尝试了采用从理论上推断药物的热分解过程的方法 .由计算它们原子对作用能的结果分析实现了这 2种药物的热分解既包含哌嗪环侧链热振动断裂的热力学过程又包含哌嗪环上羧基脱羧的动力学过程 .
Try to study mechanism of thermal decomposition of two kinds of quinolone drugs by means of quantum chemistry AM1 method. According to thermal decomposition curves of enoxacin and norfloxacin measured by TG (thermo-gravimetry)-DTG(differential thermo gravimetry), AM1 method is used to calculate the most favorite structures of the two molecules and their atom pair interaction energy and attempted to deduce an approach of decomposition of drugs theoretically. Analysis of the calculation results of their atom pair interaction energy shows that the thermal decomposition of two kinds of drugs contains not only the thermal mechanical mechanism in which the side chain of piperazine ring break for thermal vibration but also the kinetics mechanism in which carboxylic group on piperazine ring decarboxylate.
出处
《中南民族大学学报（自然科学版）》
CAS
2003年第1期8-11,共4页
Journal of South-Central University for Nationalities：Natural Science Edition
基金
中南民族大学自然科学基金资助项目 (YZY970 0 4 )
