分子模拟软件包AMBER由若干功能不同的部分构成,其中XLEAP主要用来对分子结构进行操作以及为后续的分子模拟生成所需的坐标文件和参数文件。然而,XLEAP虽然采用了面向对象的设计思想,但却采用了不支持面向对象编程的C语言,导致了其源代码很难被理解及拓展。因此,使用合理的设计方法开发一个新的类似于XLEAP的程序库将会为后序的程序开发提供很好的基础。我们设计和开发了面向CADD的C++基础库MORT(Molecular Object and Relevant Templates)。通过MORT中的数据结构和算法,开发了大量的用于分子结构处理和能量计算的函数。MORT采用了C++进行编写,使用了关系模型而不是层次模型来存储分子信息,从而使得该程序库更加易于被理解和拓展。
本文通过比较场分析法(comparative molecular field analysis,CoMFA)和比较分子相似性指数分析法(comparative molecular similarity indices analysis,CoMSIA)对血管紧张素转化酶抑制剂、后叶催产素、苦味二肽和血管舒缓激肽四种多肽...
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本文通过比较场分析法(comparative molecular field analysis,CoMFA)和比较分子相似性指数分析法(comparative molecular similarity indices analysis,CoMSIA)对血管紧张素转化酶抑制剂、后叶催产素、苦味二肽和血管舒缓激肽四种多肽药物进行定量构效关系(quantitative structure activity relationship,QSAR)分析。所得模型的交互检验复相关系数Q、外部交互验证复相关关系Q和复相关系数R分别为0.819,0.842和0.947;0.803,0.921和0.971;0.733,0.883和0.976;0.786,0.890和0.804。结果表明,模型具有较好的预测能力以及能够系统地表征肽类药物的活性与结构间的关系。
G-quadruplex formed in human telomeres has been shown to decrease the activity of telomerase,which is responsible for maintaining telomere length and is involved in around 85%of all *** compounds that can induce and s...
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G-quadruplex formed in human telomeres has been shown to decrease the activity of telomerase,which is responsible for maintaining telomere length and is involved in around 85%of all *** compounds that can induce and stabilize telomeric quadruplex structures to inhibit cancer cell proliferation represents a novel approach for anti-cancer therapy and extensive efforts have been directed towards discovering lead compounds that are capable of stabilizing *** derivatives,containing a large planarπ-electron conjugated system and a positive charged tail,which were designed and synthesized in our laboratory,have been investigated for their G-quadruplex-stabilization features and anti-tumor *** interaction with human telomeric DNA sequences was examined by biophysical and biochemical assays,such as native PAGE,UV-melting and CD spectroscopy *** binding modes were studied by molecular modeling *** results show that all the compounds can induce a certain amount of G-quadruplex formation and then interact with the G-quadruplex structure at the end of its G-quartet throughπ-πstack interaction(Fig.1),and present significant inhibitory effect on A549 and Hela *** work provides the potential anti-tumor prospect of the benzoheteroxanthene derivatives.
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