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En förstudie för framtagning av HIV-proteashämmare: Me-too läkemedel till indinavir
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences.
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2012 (Swedish)Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesisAlternative title
A pre-study on the development of an HIV-proteas inhibitor : Me-too drugs for indinavir (English)
Abstract [en]

The purpose of this report was to develop theoretical analogues of indinavir that ispredicted to bind well to HIV-I protease, wild type and mutants. These analogues aremeant for experimental testing by enzyme assay and cell-based β-galactosidase activityassay to see if they have potential to be new protease inhibitors for HIV. 80 analoguesprovided by the company Syntesdesign AB were analyzed with the software Glide.This was done to find out the binding affinities to HIV-I protease and some of its mostcommon mutations. The results were analyzed to see how different structuralelements contributed to high affinity. 48 new analogues were suggested and alsoanalyzed based on the results of the computer simulations. The 30 analogues with thepredicted highest affinity to the wild type protease and the mutations were selectedand ranked. All but one of these analogues were predicted to have better binding tothe protease than Indinavir.

Abstract [sv]

Syftet med denna rapport är att ta fram analoger till indinavir som binder bra till HIV-Iproteaset, wild-type och mutationer. Dessa analoger ska sedan kunna testas experimentelltmed enzymassay och cellbaserad β-galaktosidas aktivitetsassay för att se om de har potentialatt bli nya proteashämmare mot HIV. 80 analoger som tillhandahölls från företagetanlyserades med hjälp av datorsimuleringar för att ta reda på vilka strukturelement som bidrartill bra respektive dålig bindning till HIV-I proteaset och några av de lämpligaste mutationerna.Utifrån resultatet från datoranalysen kunde 48 nya analoger tas fram och även dessaanalyserades med olika beräkningsmoduler. De 30 analogerna med bäst inbindning till wildtypeproteaset och mutationerna valdes ut och rankades. Alla utom en av dessa analoger hadebättre inbindning till proteaset än Indinavir.

Place, publisher, year, edition, pages
2012. , 81 p.
Series
TVE, 12002
Keyword [en]
indinavir, me-too drugs, maestro, pre-study, hiv-proteas inhibitor, mutations, synthesis, computer simulation, analogues, g-score
Keyword [sv]
indinavir, me-too läkemedel, maestro, förstudie, hiv-proteashämmare, mutationer, syntes, datorsimulering, analoger, enzymassay, beta-galaktosidas assay, g-score
National Category
Medicinal Chemistry Pharmaceutical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-176672OAI: oai:DiVA.org:uu-176672DiVA: diva2:536540
Subject / course
Drug Development
Educational program
Master Programme in Chemical Engineering
Presentation
2012-05-31, Ångström, 08:15 (English)
Uppsok
Medicine
Supervisors
Examiners
Available from: 2012-07-04 Created: 2012-06-22 Last updated: 2012-11-19Bibliographically approved

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