3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking
Combretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2011-08-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1420-3049/16/8/6684/ |
| _version_ | 1811309750679240704 |
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| author | Hongrui Song Weige Zhang Jian Wang Qirong Shen Zhiwei Wang Ping Qi Yinghua Jin |
| author_facet | Hongrui Song Weige Zhang Jian Wang Qirong Shen Zhiwei Wang Ping Qi Yinghua Jin |
| author_sort | Hongrui Song |
| collection | DOAJ |
| description | Combretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models had been built by using CoMFA based on docking. As a result, these studies indicated that the QSAR models were statistically significant with high predictabilities (CoMFA model, q2 = 0.786, r2 = 0.988). Our models may offer help to better comprehend the structure-activity relationships for this class of compounds and also facilitate the design of novel inhibitors with good chemical diversity. |
| first_indexed | 2024-04-13T09:47:41Z |
| format | Article |
| id | doaj.art-8a8a474d0d6944baad3f2155bacd6410 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-04-13T09:47:41Z |
| publishDate | 2011-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-8a8a474d0d6944baad3f2155bacd64102022-12-22T02:51:42ZengMDPI AGMolecules1420-30492011-08-011686684670010.3390/molecules160866843D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular DockingHongrui SongWeige ZhangJian WangQirong ShenZhiwei WangPing QiYinghua JinCombretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models had been built by using CoMFA based on docking. As a result, these studies indicated that the QSAR models were statistically significant with high predictabilities (CoMFA model, q2 = 0.786, r2 = 0.988). Our models may offer help to better comprehend the structure-activity relationships for this class of compounds and also facilitate the design of novel inhibitors with good chemical diversity.http://www.mdpi.com/1420-3049/16/8/6684/CA-4antitumoral and antivascular activitiesdockCoMFA |
| spellingShingle | Hongrui Song Weige Zhang Jian Wang Qirong Shen Zhiwei Wang Ping Qi Yinghua Jin 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking Molecules CA-4 antitumoral and antivascular activities dock CoMFA |
| title | 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking |
| title_full | 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking |
| title_fullStr | 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking |
| title_full_unstemmed | 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking |
| title_short | 3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking |
| title_sort | 3d qsar study of combretastatin a 4 analogs based on molecular docking |
| topic | CA-4 antitumoral and antivascular activities dock CoMFA |
| url | http://www.mdpi.com/1420-3049/16/8/6684/ |
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