Cytotoxicity and 2D-QSAR study of some heterocyclic compounds
| Autor: | A. Chandra Bhowmick, M. Abul Kashem Liton, U. Salma |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Quantitative structure–activity relationship
Chemistry(all) Loo Correlation coefficient General Chemical Engineering LOO Hydantoin PLS General Chemistry MLR lcsh:Chemistry chemistry.chemical_compound lcsh:QD1-999 chemistry Thiourea Computational chemistry 2D-QSAR Chemical Engineering(all) Urea Bioassay Organic chemistry ANN Cytotoxicity |
| Zdroj: | Arabian Journal of Chemistry, Vol 7, Iss 5, Pp 639-646 (2014) |
| ISSN: | 1878-5352 |
| DOI: | 10.1016/j.arabjc.2014.01.014 |
| Popis: | Herein we have studied the cytotoxicity and quantitative structure–activity relationship (QSAR) of heterocyclic compounds containing cyclic urea and thiourea nuclei. A set of 22 hydantoin and thiohydantoin related heterocyclic compounds were investigated with respect to their LC 50 values (Log of LC 50 ) against brine shrimp lethality bioassay in order to derive the 2D-QSAR models using MLR, PLS and ANN methods. The best predictive models by MLR, PLS and ANN methods gave highly significant square correlation coefficient ( R 2 ) values of 0.83, 0.81 and 0.91 respectively. The model also exhibited good predictive power confirmed by the high value of cross validated correlation coefficient Q 2 (0.74). |
| Databáze: | OpenAIRE |
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