3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA
Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were performed on a series of substituted 1,4-dihydroindeno[1,2-c]pyrazoles inhibitors, using molecular docking and comparative molecular field analysis (CoMFA). The docking results from GOLD 3.0.1 provide a reliable co...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
Taylor & Francis Ltd
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/25978 |
| _version_ | 1848751856220635136 |
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| author | Wang, R. Zhou, L. Zuo, Zhili Ma, X. Yang, M. |
| author_facet | Wang, R. Zhou, L. Zuo, Zhili Ma, X. Yang, M. |
| author_sort | Wang, R. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were performed on a series of substituted 1,4-dihydroindeno[1,2-c]pyrazoles inhibitors, using molecular docking and comparative molecular field analysis (CoMFA). The docking results from GOLD 3.0.1 provide a reliable conformational alignment scheme for the 3D-QSAR model. Based on the docking conformations and alignments, highly predictive CoMFA model was built with cross-validated q 2 value of 0.534 and non-cross-validated partial least-squares analysis with the optimum components of six showed a conventional r 2 value of 0.911. The predictive ability of this model was validated by the testing set with a conventional r 2 value of 0.812. Based on the docking and CoMFA, we have identified some key features of the 1,4-dihydroindeno[1,2-c]pyrazoles derivatives that are responsible for checkpoint kinase 1 inhibitory activity. The analyses may be used to design more potent 1,4-dihydroindeno[1,2-c]pyrazoles derivatives and predict their activity prior to synthesis. |
| first_indexed | 2025-11-14T07:59:22Z |
| format | Journal Article |
| id | curtin-20.500.11937-25978 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:59:22Z |
| publishDate | 2010 |
| publisher | Taylor & Francis Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-259782017-09-13T15:56:51Z 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA Wang, R. Zhou, L. Zuo, Zhili Ma, X. Yang, M. checkpoint kinase 1 (CHK1) CoMFA 3D-QSAR substituted 1 4-dihydroindeno[1 molecular docking 2-c]pyrazoles Three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were performed on a series of substituted 1,4-dihydroindeno[1,2-c]pyrazoles inhibitors, using molecular docking and comparative molecular field analysis (CoMFA). The docking results from GOLD 3.0.1 provide a reliable conformational alignment scheme for the 3D-QSAR model. Based on the docking conformations and alignments, highly predictive CoMFA model was built with cross-validated q 2 value of 0.534 and non-cross-validated partial least-squares analysis with the optimum components of six showed a conventional r 2 value of 0.911. The predictive ability of this model was validated by the testing set with a conventional r 2 value of 0.812. Based on the docking and CoMFA, we have identified some key features of the 1,4-dihydroindeno[1,2-c]pyrazoles derivatives that are responsible for checkpoint kinase 1 inhibitory activity. The analyses may be used to design more potent 1,4-dihydroindeno[1,2-c]pyrazoles derivatives and predict their activity prior to synthesis. 2010 Journal Article http://hdl.handle.net/20.500.11937/25978 10.1080/08927020903115260 Taylor & Francis Ltd fulltext |
| spellingShingle | checkpoint kinase 1 (CHK1) CoMFA 3D-QSAR substituted 1 4-dihydroindeno[1 molecular docking 2-c]pyrazoles Wang, R. Zhou, L. Zuo, Zhili Ma, X. Yang, M. 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA |
| title | 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA |
| title_full | 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA |
| title_fullStr | 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA |
| title_full_unstemmed | 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA |
| title_short | 3D-QSAR studies of checkpoint kinase 1 inhibitors based on molecular docking and CoMFA |
| title_sort | 3d-qsar studies of checkpoint kinase 1 inhibitors based on molecular docking and comfa |
| topic | checkpoint kinase 1 (CHK1) CoMFA 3D-QSAR substituted 1 4-dihydroindeno[1 molecular docking 2-c]pyrazoles |
| url | http://hdl.handle.net/20.500.11937/25978 |