Sökning: "3D-QSAR"

Visar resultat 1 - 5 av 7 avhandlingar innehållade ordet 3D-QSAR.

  1. 1. A mapping of the interactions between a moth sex pheromone component and its receptor

    Författare :Anna-Lena Gustavsson; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Organic chemistry; chiral recognition; bioactive conformation; structure-activity; Agrotis segetum; Z -5-decenyl acetate; pheromone analogues; single-cell electrophysiology; molecular mechanics; ab initio; MM3; quantum mechanical calculations; 3D-QSAR; bioisosteres; Organisk kemi;

    Sammanfattning : A number of analogues of (Z)-5-decenyl acetate (1), a pheromone component of the turnip moth, Agrotis segetum, have been synthesised and tested by using single-cell electrophysiology, in order to investigate the relationships between structure and activity, and to elucidate the interactions between 1 and its receptor. Molecular mechanics and ab initio quantum mechanical calculations have been used to provide information on molecular properties, conformational energies and electrostatic potentials, which have been used in the interpretation of the observed activities. LÄS MER

  3. 2. Computational Modelling of Structures and Ligands of CYP2C9

    Författare :Lovisa Afzelius; Collen Masimirembwa; Ismael Zamora; Anders Karlén; Marcel de Groot; Uppsala universitet; []
    Nyckelord :MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; CYP2C9; 3D QSAR; GRID; CYP450; pharmacophore modelling; homology modelling; metabolism; competitive inhibitors; CPCA; molecular dynamics simulations; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi; Medicinal Chemistry; läkemedelskemi;

    Sammanfattning : CYP2C9 is one of our major drug metabolising enzymes and belongs to the cytochrome P450 (CYP) super family. The aim of this thesis was to gain an understanding of the quantitative structure–activity relationships (QSAR) of CYP2C9 substrates and inhibitors. LÄS MER

  4. 3. Improved CoMFA Modeling by Optimization of Settings : Toward the Design of Inhibitors of the HCV NS3 Protease

    Författare :Shane Peterson; Anders Karlén; Anja Sandström; Ulf Norinder; Uppsala universitet; []
    Nyckelord :Pharmaceutical chemistry; CoMFA; 3D-QSAR; model validation; Docking; SAR; hepatitis C virus; HCV; NS3 protease inhibitor; Farmaceutisk kemi;

    Sammanfattning : The hepatitis C virus (HCV), with a global prevalence of roughly 2%, is among the most serious diseases today. Among the more promising HCV targets is the NS3 protease, for which several drug candidates have entered clinical trials. LÄS MER

  5. 4. Cyclic Sulfamide HIV-1 Protease Inhibitors : Design, Synthesis and Modelling

    Författare :Anna Ax; Anders Karlén; Anders Hallberg; Tommy Liljefors; Uppsala universitet; []
    Nyckelord :MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; AIDS; HIV; protease inhibitor; aspartic protease; molecular modelling; 3D-QSAR; CoMFA; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi;

    Sammanfattning : Ten years ago, the first protease inhibitor targeting the human immunodeficiency virus (HIV) was approved for clinical use. Highly active antiretroviral therapy (HAART), which combined protease and reverse transcriptase inhibitors, quickly became the standard therapy for treating patients infected with HIV and Acquired Immune Deficiency Syndrome (AIDS). LÄS MER

  7. 5. Computational Studies of HIV-1 Protease Inhibitors

    Författare :Wesley Schaal; Garland Marshall; Uppsala universitet; []
    Nyckelord :MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; HIV Protease; 3D-QSAR; CoMFA; Molecular Modelling; Force Field Parameterization; Quantum Mechanics; DFT; Enzyme Kinetics; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi; Organisk farmaceutisk kemi; Organic Pharmaceutical Chemistry;

    Sammanfattning : Human Immunodeficiency Virus (HIV) is the causative agent of the pandemic disease Acquired Immune Deficiency Syndrome (AIDS). HIV acts to disrupt the immune system which makes the body susceptible to opportunistic infections. Untreated, AIDS is generally fatal. LÄS MER