J Wang, H Si, Y Liu, J Song, P Wang, H Luo, S Chen, G Fan, X Rao, Z Wang, S Liao
{"title":"新型德国小蠊驱虫剂桥环萜类衍生物的实验评价及构效关系分析。","authors":"J Wang, H Si, Y Liu, J Song, P Wang, H Luo, S Chen, G Fan, X Rao, Z Wang, S Liao","doi":"10.1080/1062936X.2022.2154838","DOIUrl":null,"url":null,"abstract":"<p><p>Cockroaches are urban pests that are very difficult to control. Using repellents is a green, safe and effective strategy for their control. In order to find novel cockroach repellents, the repellent activity of 45 bridged-ring terpenoid derivatives synthesized from β-pinene against <i>Blattella germanica</i> was tested. The relationship between the molecular structure of these bridged-ring terpenoid derivatives and their repellent activity against <i>Blattella germanica</i> was also analysed. The results show that some of the bridged-ring terpenoid derivatives exhibit good repellent activity against <i>Blattella germanica</i>, and six compounds (RR = 60.44-87.32%) show higher repellent activity against <i>Blattella germanica</i> than DEET (RR = 54.77%), making them promising for development as new cockroach repellents. Quantitative structure-activity relationship (QSAR) analysis revealed that the HOMO-1 energy, Kier and Hall index (order 2), Balaban index, and relative positive charged surface area of bridged-ring terpenoid derivatives have effects on repellent activity against <i>Blattella germanica</i>. The present study may provide a theoretical basis for the high-value use of β-pinene and can be helpful to the development of novel repellents against <i>Blattella germanica</i>.</p>","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"33 12","pages":"969-986"},"PeriodicalIF":2.3000,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Experimental evaluation and structure-activity relationship analysis of bridged-ring terpenoid derivatives as novel <i>Blattella germanica</i> repellent.\",\"authors\":\"J Wang, H Si, Y Liu, J Song, P Wang, H Luo, S Chen, G Fan, X Rao, Z Wang, S Liao\",\"doi\":\"10.1080/1062936X.2022.2154838\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Cockroaches are urban pests that are very difficult to control. Using repellents is a green, safe and effective strategy for their control. In order to find novel cockroach repellents, the repellent activity of 45 bridged-ring terpenoid derivatives synthesized from β-pinene against <i>Blattella germanica</i> was tested. The relationship between the molecular structure of these bridged-ring terpenoid derivatives and their repellent activity against <i>Blattella germanica</i> was also analysed. The results show that some of the bridged-ring terpenoid derivatives exhibit good repellent activity against <i>Blattella germanica</i>, and six compounds (RR = 60.44-87.32%) show higher repellent activity against <i>Blattella germanica</i> than DEET (RR = 54.77%), making them promising for development as new cockroach repellents. Quantitative structure-activity relationship (QSAR) analysis revealed that the HOMO-1 energy, Kier and Hall index (order 2), Balaban index, and relative positive charged surface area of bridged-ring terpenoid derivatives have effects on repellent activity against <i>Blattella germanica</i>. The present study may provide a theoretical basis for the high-value use of β-pinene and can be helpful to the development of novel repellents against <i>Blattella germanica</i>.</p>\",\"PeriodicalId\":21446,\"journal\":{\"name\":\"SAR and QSAR in Environmental Research\",\"volume\":\"33 12\",\"pages\":\"969-986\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2022-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"SAR and QSAR in Environmental Research\",\"FirstCategoryId\":\"93\",\"ListUrlMain\":\"https://doi.org/10.1080/1062936X.2022.2154838\",\"RegionNum\":3,\"RegionCategory\":\"环境科学与生态学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"SAR and QSAR in Environmental Research","FirstCategoryId":"93","ListUrlMain":"https://doi.org/10.1080/1062936X.2022.2154838","RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Experimental evaluation and structure-activity relationship analysis of bridged-ring terpenoid derivatives as novel Blattella germanica repellent.
Cockroaches are urban pests that are very difficult to control. Using repellents is a green, safe and effective strategy for their control. In order to find novel cockroach repellents, the repellent activity of 45 bridged-ring terpenoid derivatives synthesized from β-pinene against Blattella germanica was tested. The relationship between the molecular structure of these bridged-ring terpenoid derivatives and their repellent activity against Blattella germanica was also analysed. The results show that some of the bridged-ring terpenoid derivatives exhibit good repellent activity against Blattella germanica, and six compounds (RR = 60.44-87.32%) show higher repellent activity against Blattella germanica than DEET (RR = 54.77%), making them promising for development as new cockroach repellents. Quantitative structure-activity relationship (QSAR) analysis revealed that the HOMO-1 energy, Kier and Hall index (order 2), Balaban index, and relative positive charged surface area of bridged-ring terpenoid derivatives have effects on repellent activity against Blattella germanica. The present study may provide a theoretical basis for the high-value use of β-pinene and can be helpful to the development of novel repellents against Blattella germanica.
期刊介绍:
SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.