摘要
采用理论计算化学分子动力学模拟方法研究金丝桃素的分子结构,并从分子水平上研究金丝桃素与HIV逆转录酶的相互作用.建立了酶-抑制剂复合物模型,分析可能的相互作用关系和作用机理.研究结果表明,金丝桃素分子结构具有刚性特征.金丝桃素与HIV逆转录酶以氢键相互作用和∏-∏相互作用结合.
The possible inhibitory effects of Hypeficin on HIV-1 Rt function and the related pathway is investigated. It was found that Hypencn is rigidly held near the RNase H domain in the crevice between the two monomers. Hypericin bind with HIV-1 Rt region with high affinity. For the complex, the hydrogen bond interaction and Ⅱ-Ⅱ interaction are the vital elements for binding energy. The results may be helpful for anti-HIV drug design.
出处
《分子科学学报》
CAS
CSCD
2008年第4期280-283,共4页
Journal of Molecular Science
基金
基金项目:吉教科合字2006第[49]号
基金项目:吉教科合字2006第[228]号
