2D-QSAD study of the anticancer activity of naphthoquinone derivatives against cancer cell line T47D (breast ductal carcinoma)
| Autor: | Boutalaka, M., Mokhliss, Y., Koubi, Y., El Alaouy, M. H., Maghat, H., Lakhlifi, T. |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: | |
| DOI: | 10.48419/imist.prsm/rhazes-v13.28853 |
| Popis: | In the current work, a series of naphthoquinone derivatives against cancer cell line T47D (breast ductal carcinoma) have been studied by 2D-QSAR. The analysis performed in this work is done through principal component analysis (PCA) and multiple linear regression (RLM). The data of 25 compounds are randomly divided into two groups. One group is a learning set composed of 20 compounds, and a test set composed of 5 compounds. The original series contains 28 molecules, we eliminated 3 because the activity of those 3 molecules isn���t defined and that we only work with 25 molecules. The best model established by multiple linear regression (R2=0.98, Q2cv=0.99, R2test=0.81) showed very satisfactory results. The proposed QSAR model was verified by internal and external tests, such as Y randomization test and Golbraikh-Tropsha standard RHAZES: Green and Applied Chemistry, Vol. 13 (2021) |
| Databáze: | OpenAIRE |
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