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羥甲戊二酰輔酶A合成酶分子進化及其抑制劑定量構效關系研究

時間:2019-06-23 21:20來源:畢業論文
采用SYBYL軟件計算羥甲戊二酰輔酶A合成酶抑制劑的化學結構活性參數。運用比較分子力場分析法、比較分子相似性指數分析法和分子對接,對此類化合物的活性進行定量構效關系研究

摘要:本論文采用SYBYL軟件計算羥甲戊二酰輔酶A合成酶抑制劑的化學結構活性參數。運用比較分子力場分析法、比較分子相似性指數分析法和分子對接,對此類化合物的活性進行定量構效關系研究。結果顯示,CoMFA模型的交叉驗證系數q2為0.525,說明模型具有較好的預測能力;非交叉驗證相關系數R2為0.989, 標準偏差E為0.080, 數據組間的平均平方誤差與數據組內的平均平方誤差的比值F為570.855,說明模型具備很高的可信度。而CoMSIA模型分別進行了立體場、靜電場、疏水場、氫鍵供體場和氫鍵受體場五種回歸分析。結果表明模型的交叉驗證系數q2為0.601,說明模型具有良好的預測能力;同時R2為0.991,E為0.071,F為610.665,說明模型的準確性很好。為了分析羥甲戊二酰輔酶A合成酶分子在不同物種中的進化規律,首先搜集所有物種的蛋白序列,進行分類、比對、建立分子進化樹。通過identity值的計算顯示德國小蠊與所有物種的親緣關系并不顯著,即使是相同綱目的白蟻與德國小蠊的親緣性也存在不小的差距。從顯著性上分析相對而言有著較近親緣關系的則為哺乳綱、兩棲綱、蜚蠊目以及半翅目。鱗翅目、雙翅目以及同翅目等一類昆蟲綱與德國小蠊相比親緣關系更加遠。魚綱以及鳥綱一類的物種親緣關系則次之。36582
畢業論文關鍵詞:合成酶;3D-QSAR;分子對接;蛋白序列;分子進化樹;
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. 源`自!六^維"論^文;網www.aftnzs.live
Keywords: Synthase;Three-dimensional quantitative structure activity relationship;Surflex-Dock;Protein sequences;Phylogenetic tree;
目錄
1 緒論    1
     1.1 研究的背景與目的    1
     1.2 研究的現狀與進展    1
     1.3 主要研究內容    2
      1.3.1 羥甲戊二酰輔酶A合成酶抑制劑與活性關系    2
       1.3.1.1 3D-QSAR模型構建    2
       1.3.1.2 分子對接    3 羥甲戊二酰輔酶A合成酶分子進化及其抑制劑定量構效關系研究:http://www.aftnzs.live/yixue/20190623/35089.html
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