Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti
Dengue fever is one of the main public health problems in the world. Many mosquitoes have developed resistance to the conventional insecticides used. Thus, the search for vegetable extracts and natural substances as alternative insecticides has increased. In this study, chemometric methods were empl...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2009-12-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | http://www.orbital.ufms.br/index.php/dqi/article/view/105/29 |
| _version_ | 1818541003854839808 |
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| author | Reginaldo Bezerra dos Santos Valdemar Lacerda Júnior Eustáquio Vinicius Ribeiro de Castro Vinicius de Oliveira Balthar Sandro José Greco |
| author_facet | Reginaldo Bezerra dos Santos Valdemar Lacerda Júnior Eustáquio Vinicius Ribeiro de Castro Vinicius de Oliveira Balthar Sandro José Greco |
| author_sort | Reginaldo Bezerra dos Santos |
| collection | DOAJ |
| description | Dengue fever is one of the main public health problems in the world. Many mosquitoes have developed resistance to the conventional insecticides used. Thus, the search for vegetable extracts and natural substances as alternative insecticides has increased. In this study, chemometric methods were employed to classify a group ofterpenoid and phenylpropanoid compounds with biological activity against the larval of the A. aegypti mosquitoes. The AM1 (Austin Model 1) method was used to calculate a set of molecular descriptors (properties) for the studied compounds. Then, the descriptors were analyzed using the following methods of pattern recognition: Principal Component Analysis (PCA) and Hierarchical Clustering Analysis (HCA). The PCA and HCA methods have shown to be very effective for the classification of the study compounds in two groups (active and inactive). The electronic variables EHOMO-1, EHOMO-2, ELUMO, ELUMO+2, and the structural LogP were used to classify as active and inactive compounds. In most studied compounds, the variables responsible for separating active from inactive compounds were electronic descriptors. Thus, it can be concluded that electronic effects play a fundamental role in the interaction between biological receptor and terpenoid and phenylpropanoid compounds with activity against larval A. aegypti mosquitoes. |
| first_indexed | 2024-12-11T22:02:51Z |
| format | Article |
| id | doaj.art-4c7b10b81acb441fa9c489b272c978aa |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-12-11T22:02:51Z |
| publishDate | 2009-12-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-4c7b10b81acb441fa9c489b272c978aa2022-12-22T00:49:03ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282009-12-0114273288Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegyptiReginaldo Bezerra dos SantosValdemar Lacerda JúniorEustáquio Vinicius Ribeiro de CastroVinicius de Oliveira BaltharSandro José GrecoDengue fever is one of the main public health problems in the world. Many mosquitoes have developed resistance to the conventional insecticides used. Thus, the search for vegetable extracts and natural substances as alternative insecticides has increased. In this study, chemometric methods were employed to classify a group ofterpenoid and phenylpropanoid compounds with biological activity against the larval of the A. aegypti mosquitoes. The AM1 (Austin Model 1) method was used to calculate a set of molecular descriptors (properties) for the studied compounds. Then, the descriptors were analyzed using the following methods of pattern recognition: Principal Component Analysis (PCA) and Hierarchical Clustering Analysis (HCA). The PCA and HCA methods have shown to be very effective for the classification of the study compounds in two groups (active and inactive). The electronic variables EHOMO-1, EHOMO-2, ELUMO, ELUMO+2, and the structural LogP were used to classify as active and inactive compounds. In most studied compounds, the variables responsible for separating active from inactive compounds were electronic descriptors. Thus, it can be concluded that electronic effects play a fundamental role in the interaction between biological receptor and terpenoid and phenylpropanoid compounds with activity against larval A. aegypti mosquitoes.http://www.orbital.ufms.br/index.php/dqi/article/view/105/29terpenesdengueAM1chemometricPCA |
| spellingShingle | Reginaldo Bezerra dos Santos Valdemar Lacerda Júnior Eustáquio Vinicius Ribeiro de Castro Vinicius de Oliveira Balthar Sandro José Greco Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti Orbital: The Electronic Journal of Chemistry terpenes dengue AM1 chemometric PCA |
| title | Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti |
| title_full | Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti |
| title_fullStr | Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti |
| title_full_unstemmed | Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti |
| title_short | Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti |
| title_sort | uso de metodos quimiometricos e mecanico quanticos na analise de terpenoides e fenilpropanoides bioativos contra o aedes aegypti |
| topic | terpenes dengue AM1 chemometric PCA |
| url | http://www.orbital.ufms.br/index.php/dqi/article/view/105/29 |
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