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| Content Provider | Scientific Electronic Library Online (SciELO) |
|---|---|
| Author | Camargo, Ademir J. Honório, Káthia M. Mercadante, Ricardo Molfetta, Fábio A. Alves, Cláudio N. Silva, Albérico B. F. da |
| Abstract | Chemometric (statistical) methods are employed to classify a set of neolignan compounds with activity against Paracoccidioides brasiliensis. The AM1 (Austin Model 1) method was used to calculate a set of molecular descriptors (properties) of the neolignan compounds under study. The descriptors were further analyzed using Principal Components Analysis (PCA), Hierarchical Cluster Analysis (HCA) and K-Nearest Neighbor (KNN) chemometric methods. The PCA and HCA methods were quite efficient to classify the compounds into two groups (active and inactive) and three descriptors were found to be important in the classification: the highest occupied molecular orbital energy (E HOMO), the bond order between C1'-R7 atoms (L14) and the bond order between C5' -R6 atoms (L22). The three variables responsible for the separation between active and inactive compounds are all electronic descriptors, therefore we can conclude that electronic effects should have an important role when one is trying to understand the activity of neolignan compounds against Paracoccidioides brasiliensis. |
| Related Links | http://www.scielo.br/scielo.php?script=sci_abstract&pid=S0103-50532003000500017&lng=en&nrm=iso http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532003000500017&lng=en&nrm=iso |
| Starting Page | 809 |
| Ending Page | 814 |
| Page Count | 6 |
| File Format | |
| ISSN | 01035053 |
| DOI | 10.1590/S0103-50532003000500017 |
| Journal | Journal of the Brazilian Chemical Society |
| Issue Number | 5 |
| Volume Number | 14 |
| Language | English |
| Publisher | Sociedade Brasileira de Química |
| Publisher Date | 2003-10-01 |
| Publisher Institution | Universidade de São Paulo Instituto de Química de São Carlos Universidade Estadual do Oeste do Paraná Departamento de Química Universidade Federal do Pará Centro de Ciências Exatas e Naturais Departamento de Química |
| Publisher Place | Brazil |
| Access Restriction | Open |
| Subject Keyword | Neolignans Paracoccidioides brasiliensis |
| Content Type | Text |
| Resource Type | Article |
| Subject | Chemistry |
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