Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
Chalcones and their derivatives exhibit a wide range of important pharmacological activities; among the most relevant ones is their anticancer activity. For this reason we performed a predictive Quantitative Structure–Activity Relationships (QSAR) analysis of the anticancer activity against HT-29 hu...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/5127 |
| Acceso en línea: | http://hdl.handle.net/11336/5127 |
| Access Level: | acceso abierto |
| Palabra clave: | Chalcones Anticancer Cytotoxicity Ht-29 Cell Lines Qsar Enhanced Replacement Method https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | Chalcones and their derivatives exhibit a wide range of important pharmacological activities; among the most relevant ones is their anticancer activity. For this reason we performed a predictive Quantitative Structure–Activity Relationships (QSAR) analysis of the anticancer activity against HT-29 human colon adenocarcinoma cell lines by chalcones. The best linear model constructed from 136 molecular structures incorporated seven molecular descriptors, selected from more than a thousand geometrical, topological, quantum-mechanical and electronic types of descriptors, showed good predictive ability. The model analysis showed that the descriptors with highest importance on the activity are the number of 10-member rings and a BCUT descriptor weighted by the van der Waals volume. |
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