CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones
To understand the structural requirements of HIV-1 integrase inhibitors and to design new ligands against human HIV-1 integrase with enhanced inhibitory potency, a 3D QSAR (quantitative structure-activity relationship) study with comparative molecular field analysis (CoMFA) and comparative molecular...
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| Format: | Article |
| Language: | English |
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Wiley
2010-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2010/717865 |
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| author | V. Radhika S. Sree Kanth M. Vijjulatha |
| author_facet | V. Radhika S. Sree Kanth M. Vijjulatha |
| author_sort | V. Radhika |
| collection | DOAJ |
| description | To understand the structural requirements of HIV-1 integrase inhibitors and to design new ligands against human HIV-1 integrase with enhanced inhibitory potency, a 3D QSAR (quantitative structure-activity relationship) study with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for a dataset of 35 bicyclic pyrimidinones which are inhibitors of human HIV-1 integrase was performed. QSAR models were computed with Sybyl. The 3D QSAR model showed very good statistical result, namely q2, r2 and r2pred values were high for both CoMFA and CoMSIA. Based on the high values for q2 and r2 we are confident that the 3D QSAR model gives good predictions that may be used to design better HIV-1 integrase inhibitors. The CoMFA and CoMSIA models reveal that steric and electrostatic fields contribute significantly with biological activities of the studied compounds. |
| format | Article |
| id | doaj-art-f48d83b3c63a42f8863581f349ab2217 |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2010-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-f48d83b3c63a42f8863581f349ab22172025-02-03T06:11:38ZengWileyE-Journal of Chemistry0973-49452090-98102010-01-017S1S75S8410.1155/2010/717865CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic PyrimidinonesV. Radhika0S. Sree Kanth1M. Vijjulatha2Department of Chemistry, Nizam College, Osmania University, Hyderabad- 500 001, IndiaDepartment of Chemistry, Nizam College, Osmania University, Hyderabad- 500 001, IndiaDepartment of Chemistry, Nizam College, Osmania University, Hyderabad- 500 001, IndiaTo understand the structural requirements of HIV-1 integrase inhibitors and to design new ligands against human HIV-1 integrase with enhanced inhibitory potency, a 3D QSAR (quantitative structure-activity relationship) study with comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for a dataset of 35 bicyclic pyrimidinones which are inhibitors of human HIV-1 integrase was performed. QSAR models were computed with Sybyl. The 3D QSAR model showed very good statistical result, namely q2, r2 and r2pred values were high for both CoMFA and CoMSIA. Based on the high values for q2 and r2 we are confident that the 3D QSAR model gives good predictions that may be used to design better HIV-1 integrase inhibitors. The CoMFA and CoMSIA models reveal that steric and electrostatic fields contribute significantly with biological activities of the studied compounds.http://dx.doi.org/10.1155/2010/717865 |
| spellingShingle | V. Radhika S. Sree Kanth M. Vijjulatha CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones E-Journal of Chemistry |
| title | CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones |
| title_full | CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones |
| title_fullStr | CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones |
| title_full_unstemmed | CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones |
| title_short | CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones |
| title_sort | comfa and comsia studies on inhibitors of hiv 1 integrase bicyclic pyrimidinones |
| url | http://dx.doi.org/10.1155/2010/717865 |
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