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: S. Sree Kanth, M. Vijjulatha
Format: Article
Language:English
Published: Wiley 2008-01-01
Series:E-Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2008/154030
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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.
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institution Kabale University
issn 0973-4945
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publishDate 2008-01-01
publisher Wiley
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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
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AT mvijjulatha tetrahydroxycyclicureapotentinhibitorforhiv1proteasewildtypeandmutanttypeacomputationaldesign