Alhambra C, Luque F J, Portugal J, Orozco M
Departament de Farmàcia, Unitat Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Spain.
Eur J Biochem. 1995 Jun 1;230(2):555-66. doi: 10.1111/j.1432-1033.1995.0555h.x.
Molecular mechanics (MM) and dynamics (MD) were used to examine the conformational flexibility of elsamicin A, an antitumour antibiotic, in aqueous solution. Furthermore, MM and MD simulations were performed to obtain the first three-dimensional model of the elsamicin-A-DNA complex. Comparison of MD simulations of free and DNA-bound elsamicin A provided insight into the mechanism of DNA cleavage. Moreover, the drug-DNA complexes were analyzed to investigate specific drug-DNA interactions, as well as the role of the solvent water molecules in the drug-DNA binding. On the basis of the results derived from these simulations, several issues related to the sequence-selective binding of elsamicin A to DNA are discussed.
分子力学（MM）和动力学（MD）被用于研究抗肿瘤抗生素埃尔斯米星A在水溶液中的构象灵活性。此外，进行了MM和MD模拟以获得埃尔斯米星A-DNA复合物的首个三维模型。对游离的和与DNA结合的埃尔斯米星A的MD模拟进行比较，为DNA切割机制提供了深入见解。此外，对药物-DNA复合物进行了分析，以研究特定的药物-DNA相互作用以及溶剂水分子在药物-DNA结合中的作用。基于这些模拟得出的结果，讨论了与埃尔斯米星A与DNA的序列选择性结合相关的几个问题。
