多酸药物电子结构及其与抗肿瘤活性间的关系研究
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摘要
用密度泛函理论的离散变分方法(DFT-DVM)，系统地研究了Lindqvist型和Anderson型抗肿瘤多酸的电子结构；研究了(NH_3Pr~1)_6[Mo_7O_(24)]及其一系列的可能的单电子还原产物的电子结构。用显著性分析和F检验等方法，研究了平衡离子X~+对Lindqvist型多酸X_6[Mo_7O_(24)]电子结构的影响、平衡离子X~+和中心原子Y对Lindqvist型多酸X_n(YMo_6O_(24)]电子结构的影响、质子化程度对Anderson型多酸X_((8-n))[H_nPtMo_6O_(24)]电子结构的影响以及中心原子Y对Anderson型多酸X_n(YMo_6O_(24)]电子结构的影响。
理论研究结果解释了Mo_7O_(24)框架结构对多酸的抗肿瘤活性具有决定性作用的实验结果；支持了[Mo_7O_(24)]~(6-)类多酸药物抗肿瘤机理的氧化—还原假设；对[Mo_7O_(24)]~(6-)类多酸药物被还原时的具体位置提出了异议；探明了影响多酸电子结构的主要因素。
通过改进Kier-Hall点价计算方法并在分子连接性指数计算中引入中心原子权重系数，建立了基于DFT-DVM的抗肿瘤多酸电子结构的加权量子拓扑指数模型；
利用加权量子拓扑指数建立了抗肿瘤多酸的电子结构及其抗肿瘤活性之间的构效关系；对一系列多酸的抗肿瘤活性作了预测；找到了影响多酸抗肿瘤活性的主要因素；总结出了新型高效抗肿瘤多酸药物应当具备的结构与组成特征。
Many factors, such as changing counterion, substituting central atom, varying
configuration, being protonated with different nurnber of protons and so on, may
influnce clectronic stnJctures and antitumor activities of polyoxometalates. TO
understand which is the key one and to build a correlationship between electronic
structures of polyoxometalates and their antitumor activities, Density Functional
Theory with Discrete Variational Method(DFT-DVM) was employed at first to
caIcuIate systematicaIIy the eIectronic structures of poIyoxometalates in aniiturnor
activity, which own the configurations of Lindqvist type and Anderson tyPe. Then
Polyoxometalate (NH,Pr').[Mo,O,.j and several of its possible single-electron
reduced forms were also stUdied in the same Way
Results of Variance Analysis, F-test and other methods showed us that there is
no remarkable difference among the electtonic smictures of POlyoxometalates with
differefit conterions or protonated with different number of protons. But it does
influnce the electronic structUre notably to replace central atom of polyoxometalate.
Based on the conc1usion that changing counterion does not influence
remarkably the electronic structure of polyoxometalate, an experimental result that
the polyoxomolybdate structure of Mo7O24 framework is aPparently of critical
significance fOr the antitumor action was expIained reasonabIy
A theory proof, which sustains the only redox mechanism for the anhaoraI
activity of polyoxometalates proposed by Yamase, was gotten frOm the resuIts of
calculating [Mo,O,.]& and several of its possible single-electron reduced fOrms.
Meanwhile, an idea, which disagrees with that of Dr Yamase, was fallen wiunn our
congnizance that it is not any other molybdenurn atom in anion [Mo:O,.]& bllt the
central molybdenum atom that will be reduced when the anion gets an electron in
the process of killing tumor cells according to more than enough proofs gained from
the calculations.
By improving on the calculating method of Vertex Valence for Atom with nat
electronic charges of atoms in polyoxometalate from DFT-DVM calculations, and
considering the "central atom effect in polyoxometalate" with a weighted coefficient
while calculating Molecular Connectivity, a new model named as Weighted
Quantum Topological Index (WQTI) was set up by us.
The correlationship between electronic structures of polyoxometalates based on
DFT-DVM and antitumor activities of polyoxometalates could be expressed
correctly by WQTI. The antitumor activities of a series of polyoxometalates were
prognosticated according to the WQTI. At the same time, such a conclusion could
L. ..dched that central atom and conflgurations of polyoxometalates are two main
elements to influnce their antitumor activities, howeveT, central atom is more
important.
理论研究结果解释了Mo_7O_(24)框架结构对多酸的抗肿瘤活性具有决定性作用的实验结果；支持了[Mo_7O_(24)]~(6-)类多酸药物抗肿瘤机理的氧化—还原假设；对[Mo_7O_(24)]~(6-)类多酸药物被还原时的具体位置提出了异议；探明了影响多酸电子结构的主要因素。
通过改进Kier-Hall点价计算方法并在分子连接性指数计算中引入中心原子权重系数，建立了基于DFT-DVM的抗肿瘤多酸电子结构的加权量子拓扑指数模型；
利用加权量子拓扑指数建立了抗肿瘤多酸的电子结构及其抗肿瘤活性之间的构效关系；对一系列多酸的抗肿瘤活性作了预测；找到了影响多酸抗肿瘤活性的主要因素；总结出了新型高效抗肿瘤多酸药物应当具备的结构与组成特征。
Many factors, such as changing counterion, substituting central atom, varying
configuration, being protonated with different nurnber of protons and so on, may
influnce clectronic stnJctures and antitumor activities of polyoxometalates. TO
understand which is the key one and to build a correlationship between electronic
structures of polyoxometalates and their antitumor activities, Density Functional
Theory with Discrete Variational Method(DFT-DVM) was employed at first to
caIcuIate systematicaIIy the eIectronic structures of poIyoxometalates in aniiturnor
activity, which own the configurations of Lindqvist type and Anderson tyPe. Then
Polyoxometalate (NH,Pr').[Mo,O,.j and several of its possible single-electron
reduced forms were also stUdied in the same Way
Results of Variance Analysis, F-test and other methods showed us that there is
no remarkable difference among the electtonic smictures of POlyoxometalates with
differefit conterions or protonated with different number of protons. But it does
influnce the electronic structUre notably to replace central atom of polyoxometalate.
Based on the conc1usion that changing counterion does not influence
remarkably the electronic structure of polyoxometalate, an experimental result that
the polyoxomolybdate structure of Mo7O24 framework is aPparently of critical
significance fOr the antitumor action was expIained reasonabIy
A theory proof, which sustains the only redox mechanism for the anhaoraI
activity of polyoxometalates proposed by Yamase, was gotten frOm the resuIts of
calculating [Mo,O,.]& and several of its possible single-electron reduced fOrms.
Meanwhile, an idea, which disagrees with that of Dr Yamase, was fallen wiunn our
congnizance that it is not any other molybdenurn atom in anion [Mo:O,.]& bllt the
central molybdenum atom that will be reduced when the anion gets an electron in
the process of killing tumor cells according to more than enough proofs gained from
the calculations.
By improving on the calculating method of Vertex Valence for Atom with nat
electronic charges of atoms in polyoxometalate from DFT-DVM calculations, and
considering the "central atom effect in polyoxometalate" with a weighted coefficient
while calculating Molecular Connectivity, a new model named as Weighted
Quantum Topological Index (WQTI) was set up by us.
The correlationship between electronic structures of polyoxometalates based on
DFT-DVM and antitumor activities of polyoxometalates could be expressed
correctly by WQTI. The antitumor activities of a series of polyoxometalates were
prognosticated according to the WQTI. At the same time, such a conclusion could
L. ..dched that central atom and conflgurations of polyoxometalates are two main
elements to influnce their antitumor activities, howeveT, central atom is more
important.
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