Search for dissertations about: "structure-based inhibitor design"

Showing result 1 - 5 of 12 swedish dissertations containing the words structure-based inhibitor design.

  2. 1. Structure-Based Design and Synthesis of Protease Inhibitors Using Cycloalkenes as Proline Bioisosteres and Combinatorial Syntheses of a Targeted Library

    Author : Fredrik Thorstensson; Ingemar Kvarnström; Charles Hedgecock; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; organic chemistry; organic synthesis; combinatorial synthesis; metathesis; olefin metathesis; thrombin; HCV; NS3; protease; proline isosteres; inhibitor; Organic synthesis; Organisk syntes;

    Abstract : Structure-based drug design and combinatorial chemistry play important roles in the search for new drugs, and both these elements of medicinal chemistry were included in the present studies. This thesis outlines the synthesis of protease inhibitors against thrombin and the HCV NS3 protease, as well as the synthesis of a combinatorial library using solid phase chemistry. READ MORE

  4. 2. Molecular Simulation of Enzyme Catalysis and Inhibition

    Author : Sinisa Bjelic; Johan Åqvist; Adrian J. Mulholland; Uppsala universitet; []
    Keywords : Theoretical chemistry; enzyme catalysis; enzyme inhibition; computer simulations; molecular dynamics; empirical valence bond method; structure-based inhibitor design; Teoretisk kemi;

    Abstract : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. READ MORE

  5. 3. Polyamine Pathway as Drug Target against Malaria

    Author : Janina Sprenger; Biogena aminer; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Amino acid insertions; Crystallography; polyamine pathway; drug design; enzyme inhibition; ITC; ligand binding; malaria; Plasmodium falciparum; S-Adenosylmethionine decarboxylase; spermidine synthase.;

    Abstract : Malaria, caused by the protozoan parasite Plasmodium falciparum is responsible for about 600.000 death cases every year. Mainly affected are populations of subtropical countries in Africa and the largest groups of victims are children below the age of 5 years. READ MORE

  6. 4. Computer-aided drug design approaches in developing anti-cancer inhibitors

    Author : Chunxia Gao; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry;

    Abstract : The thesis entitled “computer-aided drug design approaches in developing anti-cancer drug” is divided into a total of six chapters. In the first chapter, an overview of drug discovery and development are introduced. READ MORE

  7. 5. Design and Synthesis of Novel Glutamine Synthetase Inhibitors and Development of Palladium(0)-Catalyzed Aminocarbonylation

    Author : Olof Lagerlund; Mats Larhed; Anders Karlén; Anders Hallberg; Michael Begtrup; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; Farmaceutisk kemi; Medicinal Chemistry; läkemedelskemi;

    Abstract : Tuberculosis (TB) is a major infectious disease, killing about 2 million people annually throughout the world. Today's TB treatment is a lengthy procedure involving a combination of antibiotics. No new TB drug has been introduced onto the market in the past 40 years, and the emergence of multi- and extensively drug-resistant TB calls for new drugs. READ MORE