Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational Design
A series of novel tetrahydroxy cyclic urea molecules as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies on six of wild type protein and three mutant protein varieties and c...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Wiley
2008-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2008/154030 |
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| _version_ | 1832559370852892672 |
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| author | S. Sree Kanth M. Vijjulatha |
| author_facet | S. Sree Kanth M. Vijjulatha |
| author_sort | S. Sree Kanth |
| collection | DOAJ |
| description | A series of novel tetrahydroxy cyclic urea molecules as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies on six of wild type protein and three mutant protein varieties and calculating their ADME properties. A series of novel molecules were designed by substituting hydrogen at the P1/ P1′ positions with hydroxyl group increasing the bioavailability these had better ADME properties and binding affinity towards HIV-1 protease. The biological activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity (log 1/Ki) of known inhibitors and there combined docking scores from six of the wild type protein docking. The synthetic studies are in progress. |
| format | Article |
| id | doaj-art-c21d78104398469f8ba52b6f8fa7093e |
| institution | Kabale University |
| issn | 0973-4945 2090-9810 |
| language | English |
| publishDate | 2008-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | E-Journal of Chemistry |
| spelling | doaj-art-c21d78104398469f8ba52b6f8fa7093e2025-02-03T01:30:19ZengWileyE-Journal of Chemistry0973-49452090-98102008-01-015358459210.1155/2008/154030Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational DesignS. Sree Kanth0M. Vijjulatha1Department of Chemistry, Nizam College, Osmania University, Basheer Bagh, Hyderabad 500 001, IndiaDepartment of Chemistry, Nizam College, Osmania University, Basheer Bagh, Hyderabad 500 001, IndiaA series of novel tetrahydroxy cyclic urea molecules as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies on six of wild type protein and three mutant protein varieties and calculating their ADME properties. A series of novel molecules were designed by substituting hydrogen at the P1/ P1′ positions with hydroxyl group increasing the bioavailability these had better ADME properties and binding affinity towards HIV-1 protease. The biological activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity (log 1/Ki) of known inhibitors and there combined docking scores from six of the wild type protein docking. The synthetic studies are in progress.http://dx.doi.org/10.1155/2008/154030 |
| spellingShingle | S. Sree Kanth M. Vijjulatha Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational Design E-Journal of Chemistry |
| title | Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational Design |
| title_full | Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational Design |
| title_fullStr | Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational Design |
| title_full_unstemmed | Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational Design |
| title_short | Tetrahydroxy Cyclic Urea-Potent Inhibitor for HIV-1 Protease Wild Type and Mutant Type—A Computational Design |
| title_sort | tetrahydroxy cyclic urea potent inhibitor for hiv 1 protease wild type and mutant type a computational design |
| url | http://dx.doi.org/10.1155/2008/154030 |
| work_keys_str_mv | AT ssreekanth tetrahydroxycyclicureapotentinhibitorforhiv1proteasewildtypeandmutanttypeacomputationaldesign AT mvijjulatha tetrahydroxycyclicureapotentinhibitorforhiv1proteasewildtypeandmutanttypeacomputationaldesign |