3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1
An alignment-free, three dimensional quantitative structure-activity relationship (3D-QSAR) analysis has been performed on a series of β-carboline derivatives as potent antitumor agents toward HepG2 human tumor cell lines. A highly descriptive and predictive 3D-QSAR model was obtained through the c...
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2014/323149 |
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| author | Jahan B. Ghasemi Valentin Davoudian |
| author_facet | Jahan B. Ghasemi Valentin Davoudian |
| author_sort | Jahan B. Ghasemi |
| collection | DOAJ |
| description | An alignment-free, three dimensional quantitative structure-activity relationship (3D-QSAR) analysis has been performed on a series of β-carboline derivatives as potent antitumor agents toward HepG2 human tumor cell lines. A highly descriptive and predictive 3D-QSAR model was obtained through the calculation of alignment-independent descriptors (GRIND descriptors) using ALMOND software. For a training set of 30 compounds, PLS analyses result in a three-component model which displays a squared correlation coefficient (r2) of 0.957 and a standard deviation of the error of calculation (SDEC) of 0.116. Validation of this model was performed using leave-one-out, q2loo of 0.85, and leave-multiple-out. This model gives a remarkably high r2pred(0.66) for a test set of 10 compounds. Docking studies were performed to investigate the mode of interaction between β-carboline derivatives and the active site of the most probable anticancer receptor, polo-like kinase protein. |
| format | Article |
| id | doaj-art-0934b15461414d2c9efe408d55624901 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-0934b15461414d2c9efe408d556249012025-02-03T06:00:58ZengWileyJournal of Chemistry2090-90632090-90712014-01-01201410.1155/2014/3231493231493D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1Jahan B. Ghasemi0Valentin Davoudian1Chemistry Department, Faculty of Sciences, K. N. Toosi University of Technology, 16167 Tehran, IranChemistry Department, Faculty of Sciences, K. N. Toosi University of Technology, 16167 Tehran, IranAn alignment-free, three dimensional quantitative structure-activity relationship (3D-QSAR) analysis has been performed on a series of β-carboline derivatives as potent antitumor agents toward HepG2 human tumor cell lines. A highly descriptive and predictive 3D-QSAR model was obtained through the calculation of alignment-independent descriptors (GRIND descriptors) using ALMOND software. For a training set of 30 compounds, PLS analyses result in a three-component model which displays a squared correlation coefficient (r2) of 0.957 and a standard deviation of the error of calculation (SDEC) of 0.116. Validation of this model was performed using leave-one-out, q2loo of 0.85, and leave-multiple-out. This model gives a remarkably high r2pred(0.66) for a test set of 10 compounds. Docking studies were performed to investigate the mode of interaction between β-carboline derivatives and the active site of the most probable anticancer receptor, polo-like kinase protein.http://dx.doi.org/10.1155/2014/323149 |
| spellingShingle | Jahan B. Ghasemi Valentin Davoudian 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 Journal of Chemistry |
| title | 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 |
| title_full | 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 |
| title_fullStr | 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 |
| title_full_unstemmed | 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 |
| title_short | 3D-QSAR and Docking Studies of a Series of β-Carboline Derivatives as Antitumor Agents of PLK1 |
| title_sort | 3d qsar and docking studies of a series of β carboline derivatives as antitumor agents of plk1 |
| url | http://dx.doi.org/10.1155/2014/323149 |
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