Molecular mechanical studies of d(CGTACG)2: complex of triostin A with the middle A - T base pairs in either Hoogsteen or Watson-Crick pairing.
Molecular mechanical studies of d(CGTACG)2: complex of triostin A with the middle A - T base pairs in either Hoogsteen or Watson-Crick pairing.
复制标题
d(CGTACG)2 的分子力学研究：triostin A 与 Hoogsteen 或 Watson-Crick 配对中的中间 A - T 碱基对的复合物。
DOI：
10.1073/pnas.83.17.6402
复制
发表时间：
1986
影响因子：
11.1
通讯作者：
Kollman,PA
中科院分区：
文献类型：
--
作者：
Singh,UC;Pattabiraman,N;Langridge,R;Kollman,PA
对d（CGTACG）_2及其与Triostin A和Triostin A的N-Me-Ala类似物的双插层配合物进行了计算机图形学建模和分子力学计算。对于未复合的和复合的核酸都考虑了DNA的两种构象：在一种构象中，中心A-T碱基对是沃森-克里克碱基配对的;在另一种构象中，它们是胡格斯汀碱基配对的。计算提供了一个清晰的解释，为什么Hoogsteen碱基配对是不利的，在分离的A + T-丰富的DNA，也提出了原因，为什么双插的三角藻毒素A可能有助于稳定相邻的A-T碱基对到一个Hoogsteen形式。据我们所知，这是第一个研究使用分子力学和动力学方法来研究双嵌入剂-DNA复合物。
Computer graphics model building and molecular mechanical calculations have been carried out on d(CGTACG)2 and its bis-intercalation complexes with triostin A and an N-Me-Ala analogue of triostin A. Two conformations of the DNA have been considered both for the uncomplexed and for complexed nucleic acid: in one the central A - T base pairs are Watson-Crick base paired; in the other they are Hoogsteen base paired. The calculations offer a clear explanation why Hoogsteen base pairing is not favorable in isolated A + T-rich DNA and also suggest reasons why the bis-intercalation of triostin A might help stabilize the neighboring A - T base pairs into a Hoogsteen form. To our knowledge, this is the first study to use molecular mechanical and dynamical methods to investigate the bis-intercalator-DNA complex.