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摘要：本论文采用SYBYL软件计算羟甲戊二酰辅酶A合成酶抑制剂的化学结构活性参数。运用比较分子力场分析法、比较分子相似性指数分析法和分子对接，对此类化合物的活性进行定量构效关系研究。结果显示，CoMFA模型的交叉验证系数q2为0.525，说明模型具有较好的预测能力；非交叉验证相关系数R2为0.989, 标准偏差E为0.080, 数据组间的平均平方误差与数据组内的平均平方误差的比值F为570.855，说明模型具备很高的可信度。而CoMSIA模型分别进行了立体场、静电场、疏水场、氢键供体场和氢键受体场五种回归分析。结果表明模型的交叉验证系数q2为0.601，说明模型具有良好的预测能力；同时R2为0.991，E为0.071，F为610.665，说明模型的准确性很好。为了分析羟甲戊二酰辅酶A合成酶分子在不同物种中的进化规律，首先搜集所有物种的蛋白序列，进行分类、比对、建立分子进化树。通过identity值的计算显示德国小蠊与所有物种的亲缘关系并不显著，即使是相同纲目的白蚁与德国小蠊的亲缘性也存在不小的差距。从显著性上分析相对而言有着较近亲缘关系的则为哺乳纲、两栖纲、蜚蠊目以及半翅目。鳞翅目、双翅目以及同翅目等一类昆虫纲与德国小蠊相比亲缘关系更加远。鱼纲以及鸟纲一类的物种亲缘关系则次之。36582
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毕业论文关键词：合成酶；3D-QSAR；分子对接；蛋白序列；分子进化树；
Research hydroxymethyl coenzyme A synthetase inhibitors of molecular evolution and QSAR
Abstract：This paper uses software to calculate the chemical structure activity parameters of the hydroxymethyl coenzyme A synthetase inhibitor .Using comparative molecular field analysis, comparative molecular similarity indices analysis and molecular docking to research the activity relationship of compounds.The results show,cross-validation coefficient of CoMFA model is 0.525,means the model has good predictive ability;non-cross-validation correlation coefficient is 0.989,standard deviation is 0.080,the ratio of the mean square error between the data set and the mean square error within the data set is 570.855,means the model with high confidence.The CoMSIA model was carried out steric, electrostatic, hydrophobic, hydrogen bond donor and hydrogen bond acceptor field five kinds of regression analysis field.The results show q2 is 0.601,means the model has good predictive ability;R2 is 0.991，E is 0.071，F is 610.665,means the accuracy of the model described well.In order to analyze hydroxymethyl coenzyme A synthetase molecular evolution of the law in different species,collect protein sequences of all species,do classify, compare, build phylogenetic tree. By calculating the value of identity show kinship with all German cockroach species it is not significant, even with the same schema termites and German cockroaches affinity there is not a small gap. From the analysis was significant in relative terms, compared with a close genetic relationship, Mammal, amphibians, Blattodea and Hemiptera. Lepidoptera, Diptera and Homoptera other similar Insecta and German cockroach compared to more distant kinship. Pisces and kinship Aves species is followed by a class.
Keywords: Synthase；Three-dimensional quantitative structure activity relationship；Surflex-Dock；Protein sequences；Phylogenetic tree；
目录
1 绪论 1
1.1 研究的背景与目的 1
1.2 研究的现状与进展 1
1.3 主要研究内容 2
1.3.1 羟甲戊二酰辅酶A合成酶抑制剂与活性关系 2
1.3.1.1 3D-QSAR模型构建 2
1.3.1.2 分子对接 3