| 题名 | 农药用表面活性剂数据库的建立 |
| 作者 | 孙月萍 |
| 学位类别 | 硕士 |
| 答辩日期 | 2007-06-06 |
| 授予单位 | 中国科学院过程工程研究所 |
| 授予地点 | 过程工程研究所 |
| 导师 | 任天瑞 |
| 关键词 | 表面活性剂 数据库 HLB值 溶解度参数 马来松香 |
| 其他题名 | Development of Database for Pesticide Surfactant |
| 学位专业 | 计算机化学★ |
| 中文摘要 | 本论文建立了农药用表面活性剂数据库并研究其在农药制剂中的应用，合成并测定了马来松香系列表面活性剂的亲水亲油平衡值HLB值，采用分子模拟技术筛选了家蝇GABAA受体萜类抑制剂先导化合物。具体研究内容及进展如下： 1. 研究表面活性剂在农药制剂中的应用规律，提出了一种用溶剂的溶解度参数δ进行乳化溶剂所需的HLB值的预测的方法。通过HLB值预测公式的比较研究，选择了一种预测准确度较高的有效链长基团加和法预测表面活性剂的HLB值。以数据的原始性和公开性为数据收集的基本原则，对农药用表面活性剂数据进行了系统性的收集。通过对现有数据库管理系统的分析，选用Access关系数据库管理系统建立和管理农药用表面活性剂数据库，并利用Visual Basic 开发了数据库前端应用程序，建立了HLB值和cmc值预测模块。最后通过实例验证了数据库管理系统的准确性和实用性。 2. 合成并测定了马来松香系列表面活性剂的HLB值。以马来松香酸和聚氧乙烯醚为原料，合成了一系列马来松香酸聚氧乙烯酯非离子表面活性剂，测定了其HLB值和cmc值，并比较了HLB值的实验值和预测值。分别用三乙醇胺、二乙醇胺、三乙胺和氢氧化钠皂化马来松香酸聚氧乙烯酯，得到四类新型阴离子表面活性剂，并测定了其表面性能。 3. 采用分子模拟技术进行了家蝇GABAA受体萜类抑制剂先导化合物的筛选研究。用距离比较法（DISCOtech）构建的家蝇GABAA受体萜类抑制剂药效团模型为基础建立了提问结构，以三维数据库搜索软件3DFS为工具，在三维结构中草药数据库(TCMD)中进行了搜索。对搜索结果使用改进的Linpinsky 五原则进行筛选，挑选出21个化合物，进行CoMFA活性预测。结果分析表明，预测得到的化合物的生物活性与文献实际报道的生物活性数据趋势相一致，对3DFS三维数据库搜索出的化合物进行类杀虫剂筛选，并用CoMFA进行生物活性预测的方法是一种有效的筛选先导化合物的方法。 |
| 英文摘要 | Development of Database for Pesticide Surfactant Sun Yue-ping (Applied Chemistry) Directed by Professor REN Tian-rui Abstract The database for pesticide surfactant (DPS) was developed and its application in the field of pesticide formulations was studied. A series of maleated rosin surfactants were synthesized and their hydrophilic-hydrophobic balance (HLB) values were determined. And the lead compounds inhibiting to GABAA receptor of houseflies were selected using computer-aided molecular design method. Our research content and results are as follows: 1. Based on the study of application principles of surfactants in pesticide formulation, a method of predicting the required HLB value for emulsifing solvents was developed using the solvent parameter δ. The Effective Chain Length (ECL) group method of HLB prediction was selected. Information of origin and publicity has been integrated to the database. Based on the analysis of several existed database management systems, Microsoft Access 2003 database system and Visual Studio 2003 were used for the development and management of DPS including the HLB and cmc prediction module. Finally the accuracy and practicability of DPS were verified. 2. A series of maleated rosin surfactants were synthesized and their HLB values were studied. Nonionic surfactants of polyethoxylated maleated rosin ester were prepared with maleated rosin and polyethylene glycol as reactants. HLB and cmc values were determined and compared with the predicted values. Four series of anion surfactants of polyethoxylated maleated rosin ester were further synthesized with NaOH, triethanolamine, diethanolamine and triethylamine respectively. Surface properties were also studied. 3. The lead compounds of terpenoids inhibiting to GABAA receptor of houseflies were selected. The inquiry structure was based on the pharmacophore model and searched in Traditional Chinese Medicine Database (TCMD) by 3DFS software. Compounds were selected by the revised Rule of 5 of Linpinsky for insecticides, 21 of which were picked up for further CoMFA biological activity prediction. The result showed that the predicted bioactivity values were consistent with the reported bioactivity values, and thus the method of selecting compounds of 3DFS results by revised Rule of 5 and predicting biological activity by CoMFA was effective for the lead compound selection. |
| 语种 | 中文 |
| 公开日期 | 2013-09-13 |
| 页码 | 101 |
| 内容类型 | 学位论文 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/1128]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 推荐引用方式 GB/T 7714 | 孙月萍. 农药用表面活性剂数据库的建立[D]. 过程工程研究所. 中国科学院过程工程研究所. 2007. |
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