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新型抗肿瘤combretastatin A-4类似物的3D-QSAR研究及设计

时间:2017-11-24 21:17来源:毕业论文
论文借助计算机辅助药物设计软件SYBYL-X 2.0,先根据收集到的数据,建立合理的3D-QSAR模型,设计分子,然后经过分子对接,依据对接结果从而设计出有效的新型抗肿瘤CombretastatinA-4类似物
摘要:癌症在现代人类的生活中,常常影响着人类的健康以及生活质量,甚至危及到人类的生命。所以,积极研发新型的抗肿瘤药物是目前抵抗癌症的有效的方法之一。对于CombretastationA-4,是一种从南非灌木中提取出的活性组分,它具有高效的抗肿瘤活性。本论文是来研究CombretastatinA-4的类似物,以此来来研究其对子宫颈癌HELA细胞的生长抑制作用。本毕业论文借助计算机辅助药物设计软件SYBYL-X 2.0,先根据收集到的数据,建立合理的3D-QSAR模型,设计分子,然后经过分子对接,依据对接结果从而设计出有效的新型抗肿瘤CombretastatinA-4类似物,以此来抑制人子宫颈癌HELA细胞毒性。首先用三维定量构效关系(3D-QSAR)方法,建立了预测模型,然后采用抽一法, 检验了预测模型的可信度,比较分子立场分析模型的交叉验证系数q2 =0.531,相关系数R2=0.988,标准偏差为0.167, F值为319.016。比较分子相似度,分析模型的交叉验证系数q2 =0.522,相关系数R2=0.979,标准偏差为0.195,F值为186.018。并用测试集,进一步验证预测模型的预测能力。研究结果表明,所建立的3D-QSAR模型在统计学上具有明确的、良好的预测能力。根据所建模型的CoMFA、CoMISA模型,分析色块图,进行CombretastatinA-4类似物新分子设计,用所建的模型来预测新分子的活性;对新分子进行分子对接,观察它们与受体蛋白结合的打分值以及形成氢键的个数。15528
关键词: CombretastatinA-4;SYBYL-X 2.0;3D-QSAR;新分子设计;分子对接;
The 3D-QSAR design objects and studies of the new antitumor CombretastatinA - 4    
Abstract: In modern human life, cancer often affecting human health and quality of life, endanger the human's death. Therefore, research and development of new antitumor drugs is one of the effective ways to resist cancer. CombretastatinA - 4 which from South African shrub is a kind of active component, and it has a highly effective antitumor activity. In this thesis, we study the growth inhibition of cervical cancer HELA through the study of analogue CombretastatinA - 4. This thesis is based computer aided drug design software SYBYL-X 2.0.  First, through collecting data to establish reasonable 3D-QSAR model, molecular designing, molecular docking , and finally to design the effective anti-tumor CombretastatinA - 4 new analogues which can inhibit cervical cancer HELA cell toxicity. Using 3D-QSAR method to establish the forecast model, then test the credibility of the prediction model, and a comparative molecular position analysis model of cross validation coefficient q2 = 0.531, correlation coefficient R2 = 0.988, the standard deviation is 0.167, F value of 319.016. Comparative molecular similarity coefficient analysis model of cross validation q2 = 0.522, the correlation coefficient R2 = 0.979, the standard deviation is 0.195, the F value of 186.018.Next, using the test set further validate the ability of predict the forecast  model. Research results show, the established 3D-QSAR model was statistically with good and explicit prediction ability. According to the model of CoMFA and CoMISA result analysis and color piece figure to design analogue CombretastatinA - 4 new molecular. Using the built model to predict the activity of new molecules, then do the new molecular dock, observe their receptor proteins play score and the formation of hydrogen bond number.

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Keywords: CombretastatinA-4;SYBYL-X 2.0;3D-QSAR;Molecular designing;Molecular docking;
  目录
目录    5
1.前言    6
1.1 研究的背景    6
1.2 研究的历史与现状    7
1.3 主要研究内容    8
1.3.1 分子结构的搭建与优化    9
1.3.2 分子的叠合及建立模型、回归分析以及模型分析    9 新型抗肿瘤combretastatin A-4类似物的3D-QSAR研究及设计:http://www.lwfree.cn/yixue/20171124/16483.html
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