Search for dissertations about: "molecular docking"

Showing result 1 - 5 of 80 swedish dissertations containing the words molecular docking.

  1. 1. Modeling and exploring human IRE1 as a strategy to design novel inhibitors: a computational approach

    University dissertation from Göteborgs universitet

    Author : Antonio Carlesso; Göteborgs universitet.; Gothenburg University.; [2019]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; ER stress; unfolded protein response; cancer; inflammation; neurodegeneration; therapeutic targets; molecular docking; molecular dynamics;

    Abstract : Inositol Requiring Enzyme 1 (IRE1) is a bifunctional serine/threonine kinase and endoribonuclease that is the major mediator of the Unfolded Protein Response (UPR) during endoplasmic reticulum (ER) stress. The association of IRE1 dysregulation with a wide range of human diseases, stimulated research towards the discovery of small organic molecules able to modulate IRE1 signalling, and to potentially be used as novel therapeutics. READ MORE

  2. 2. Multivariate design of molecular docking experiments An investigation of protein-ligand interactions

    University dissertation from Umeå : Umeå universitet. Kemiska institutionen

    Author : David Andersson; Anna Linusson Jonsson; Gabriele Cruciani; [2010]
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Molecular docking; chemometrics; multivariate analysis; principal component analysis; PCA; design of experiments; DoE; partial least-square projections to latent structures; PLS; scoring functions; ligand-binding cavity; major histocompatibility complex; MHC; glycopeptide; T-cell.; NATURAL SCIENCES Chemistry Organic chemistry Pharmaceutical chemistry; NATURVETENSKAP Kemi Organisk kemi Läkemedelskemi; datorlingvistik; computational linguistics;

    Abstract : To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. READ MORE

  3. 3. Modified Glycopeptides Targeting Rheumatoid Arthritis Exploring molecular interactions in class II MHC/glycopeptide/T-cell receptor complexes

    University dissertation from Umeå : Umeå universitet. Kemiska institutionen

    Author : Ida E. Andersson; Jan Kihlberg; Anna Linusson Jonsson; Craig Crews; [2011]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Major histocompatibility complex; class II MHC; T-cell receptor; rheumatoid arthritis; collagen-induced arthritis; glycopeptide; amide bond isostere; comparative modeling; rational design; molecular docking; molecular dynamics simulation; statistical molecular design; NATURAL SCIENCES Chemistry Organic chemistry Bioorganic chemistry; NATURVETENSKAP Kemi Organisk kemi Bioorganisk kemi; organisk kemi; Organic Chemistry; Biorganic Chemistry; bioorganisk kemi; datorlingvistik; computational linguistics;

    Abstract : Rheumatoid arthritis (RA) is an autoimmune inflammatory disease that leads to degradation of cartilage and bone mainly in peripheral joints. In collagen-induced arthritis (CIA), a mouse model for RA, activation of autoimmune CD4+ T cells depends on a molecular recognition system where T-cell receptors (TCRs) recognize a complex between the class II MHC Aq protein and CII259-273, a glycopeptide epitope from type II collagen (CII). READ MORE

  4. 4. Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and Enzymes

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Lars Boukharta; Johan Åqvist; Christopher A. Reynolds; [2014]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; molecular dynamics; ligand binding; free energy perturbation; linear interaction energy; binding free energy; homology modelling; structure prediction; alanine scanning; site-directed mutagenesis; hERG; GPCR; neuropeptide Y; HIV-1 reverse transcriptase; integron integrase; Molecular Biotechnology; Molekylär bioteknik;

    Abstract : Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. READ MORE

  5. 5. Towards Classification and Functional Description of Enzymes: A case study of feruloyl esterases

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Gupta Udatha; [2013]
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; descriptors; enzyme immobilization; catalytic triad; pharmacophore; enzyme promiscuity; functional classification; molecular docking; feruloyl esterases; protein evolution; structure-function relationship;

    Abstract : The prediction of enzyme functionality from sequence or structure data remains a challenging task that can be best addressed by studying the structure-function relationships determined from previously available information. This thesis work was focused on developing a reliable classification and functional description for the feruloyl esterase (FAE) enzyme family, whose members’ possess both structural and catalytic promiscuity. READ MORE