3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds
The vascular endothelial growth factor receptor-2 kinases (VEGFR-2) are attractive targets for the development of anticancer agents. Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the struc...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/374804 |
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| author | Shunlai Li Rutao Zhang Hongguang Du |
| author_facet | Shunlai Li Rutao Zhang Hongguang Du |
| author_sort | Shunlai Li |
| collection | DOAJ |
| description | The vascular endothelial growth factor receptor-2 kinases (VEGFR-2) are attractive targets for the development of anticancer agents. Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the structure-activity correlation of 3-pyrrole substituted indolin-2-ones VEGFR-2 inhibitors. The statistical results, cross-validated (0.5267) and non-cross-validated (0.5623), show a reliable predictive ability. The contributions of shape and electrostatic fields are 42.7% and 57.3%, respectively. Analysis of SOMFA models through shape and electrostatic grids provide useful information for the design and optimization of new 3-pyrrole substituted indolin-2-one based VEGFR-2 inhibitors. |
| format | Article |
| id | doaj-art-d3bb5c972003400590204d336936eeac |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-d3bb5c972003400590204d336936eeac2025-02-03T05:46:10ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/3748043748043D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones CompoundsShunlai Li0Rutao Zhang1Hongguang Du2College of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, ChinaCollege of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, ChinaCollege of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, ChinaThe vascular endothelial growth factor receptor-2 kinases (VEGFR-2) are attractive targets for the development of anticancer agents. Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the structure-activity correlation of 3-pyrrole substituted indolin-2-ones VEGFR-2 inhibitors. The statistical results, cross-validated (0.5267) and non-cross-validated (0.5623), show a reliable predictive ability. The contributions of shape and electrostatic fields are 42.7% and 57.3%, respectively. Analysis of SOMFA models through shape and electrostatic grids provide useful information for the design and optimization of new 3-pyrrole substituted indolin-2-one based VEGFR-2 inhibitors.http://dx.doi.org/10.1155/2013/374804 |
| spellingShingle | Shunlai Li Rutao Zhang Hongguang Du 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds Journal of Chemistry |
| title | 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds |
| title_full | 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds |
| title_fullStr | 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds |
| title_full_unstemmed | 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds |
| title_short | 3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds |
| title_sort | 3d qsar study on a series of vegfr 2 kinase inhibitors 3 pyrrole substituted indolin 2 ones compounds |
| url | http://dx.doi.org/10.1155/2013/374804 |
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