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人体端粒中(3+1)混合结构G-四链体稳定性的分子动力学模拟 被引量:3
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作者 沈新媛 吕洋 李慎敏 《物理化学学报》 SCIE CAS CSCD 北大核心 2009年第4期783-791,共9页
利用分子动力学模拟方法,考察了人体端粒中(3+1)混合结构G-四链体的结构及稳定性问题.讨论了配位K+离子、药物分子(端粒抑素)和溶剂水分子对G-四链体的Hoogsteen氢键结构、π-π堆积作用的影响.研究表明,K+离子与鸟嘌呤碱基上O6原子的... 利用分子动力学模拟方法,考察了人体端粒中(3+1)混合结构G-四链体的结构及稳定性问题.讨论了配位K+离子、药物分子(端粒抑素)和溶剂水分子对G-四链体的Hoogsteen氢键结构、π-π堆积作用的影响.研究表明,K+离子与鸟嘌呤碱基上O6原子的配位作用减弱了对角鸟嘌呤间O6-O6的静电排斥作用,使得相邻的四个鸟嘌呤能够以Hoogsteen氢键结合的方式形成具有近平面结构的稳定G-四平面.另一方面,G-四平面间、G-四平面与药物分子间的π-π堆积作用降低了G-四链体复合物的总能,有利于其稳定存在.此外,溶剂水分子主要分布在G-四链体的TTA环、骨架和糖环的周围,使其位移涨落增大;然而,在3ns动力学模拟中,由于水分子没有进入到G-四链体的空腔中,溶剂水对G-四平面的结构影响不明显. 展开更多
关键词 G-四链体 G-四平面 Hoogsteen氢键 Π-Π堆积作用 分子动力学模拟 端粒抑素
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Design and Synthesis of Macrocyclic Polyoxazoles
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作者 QI Fuling GAO Lianxun HAN Fushe 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2014年第4期587-592,共6页
Two macrocyclic polyoxazoles with different sizes and numbers of side chains were designed and synthesized from the linear-type precursors obtained by the iterative application of oxazole formation reaction via effect... Two macrocyclic polyoxazoles with different sizes and numbers of side chains were designed and synthesized from the linear-type precursors obtained by the iterative application of oxazole formation reaction via effective trimerization or dimerization respectively under highly diluted conditions in one pot. 展开更多
关键词 TELOMERASE telomestatin G-QUADRUPLEX Macrocyclic compound Polyoxazole
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Design and Synthesis of Polyoxazole-based Macrocycles Tethered with a Phosphonate Group
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作者 Fuling Qi Lianxun Gao Fushe Han 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2014年第7期585-591,共7页
We present the design and synthesis of polyoxazole-based macrocycles containing a phosphonate group.A reliable route was established that allows for convenient and versatile incorporation of various phosphonate functi... We present the design and synthesis of polyoxazole-based macrocycles containing a phosphonate group.A reliable route was established that allows for convenient and versatile incorporation of various phosphonate functionalities such as phosphonate ester,acid,and salt at the macrocyclic ring periphery.Such unprecedented macrocyclic compounds are anticipated to be appealing candidates as telomerase inhibitors. 展开更多
关键词 TELOMERASE telomestatin OXAZOLE PHOSPHONATE macrocyclic compound
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