彝药金不换金钱吊乌龟类生物碱及小檗胺生物碱活性构象研究

Active Geometry Studies on S.cepharantha and Berbamine alkaloid of the Stephania delavayi Diels Drug

本文选择金不换中具有镇痛镇静功效的金钱吊乌龟类生物碱及小檗胺生物碱有效成分作为研究对象,应用量子化学计算方法和计算机辅助药物设计方法,从微观角度确定此类生物碱有效成分的低能构象和活性构象.研究结果显示:应用量子化学计算方法,得到了各生物碱有效成分的相应全局低能构象;采用计算机辅助药物设计方法中的半柔性分子对接方法,获得其对接时的活性构象.

The analgesic sedation effect of the Stephania delavayi Diels drug in the treatment of protracted withdrawal symptoms would have a negligible importance. We choose S. cepharantha and Berbamine alkaloid with analgesic sedation effect of active ingredients to be researching object. The low-energy geometry and the active geometry are studied from the microscopic view with the method of computational quantum chemistry and computer-aided drug design. The results showed that global low-energy geometry of the alkaloids is determined by making use of the computational qantum chemistry, The five kinds of active geometry is determined by using Semi-flexible molecular docking method of computer-aided drug design .