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烯二炔环发色团分子(Enediynering chromophore)虽然对DNA具有较好的切割性,但由于它缺乏稳定性,必须与蛋白结合形成非共价化合物(即新制癌菌素:Neocarzinostatin)才能进入细胞发挥生理作用.作为一种已在临床上应用的抗肿瘤药物,烯二炔环发色团分子从结合蛋白释放到细胞过程仍然是不清楚的.以新制癌菌素复合物和对应的结合蛋白的X射线衍射结构作为研究对象,运用分子动力学的模拟和拉伸动力学方法研究烯二炔环发色团分子从结合蛋白中释放的机理.模拟结果表明从萘酸基方向释放可能是烯二炔环发色团分子最佳的释放路径.
Enediynering chromophore, despite its good DNA cleavage, due to its lack of stability, must bind to proteins to form a non-covalent compound (Neocarzinostatin) to enter cells Play a physiological role as a clinical application of anti-tumor drugs, ethynodiinyl ring chromophore molecules released from the binding protein to the cellular process is still not clear to new neocarzinum complex and the corresponding binding protein X-ray diffraction structure as the research object, molecular dynamics simulations and tensile kinetics were used to study the mechanism of the release of the enedioine ring chromophore molecules from the binding protein. The simulation results show that the release from the naphthalene base may be the ene Optimum release pathways of diyne ring chromophore molecules.