Search for dissertations about: "in silico docking"

Showing result 6 - 10 of 11 swedish dissertations containing the words in silico docking.

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

    Author : Antonio Carlesso; Göteborgs universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL 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

  4. 7. Development of Protein-Functionalized Magnetic Iron Oxide Nanoparticles: Potential Application in Water Treatment

    Author : Chuka Okoli; Gunaratna Kuttuva Rajarao; M. Arturo López-Quintela; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

    Abstract : The treatment of water to make it safe for human consumption is a problem of immense concern, both in developing and developed countries. However, the production of clean water with chemicals as coagulants has several drawbacks associated with cost, health risks and complexity in sludge management. READ MORE

  5. 8. Computational Ecotoxicology

    Author : Sergio Manzetti; David Van der Spoel; Janez Mavri; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; pollutants; simulation; molecular; dynamic; quantum; chemistry; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Abstract : Human society has progressed by polluting ecosystems since at least the early industrial revolution. Large amounts of harmful chemical compounds have been dispersed in soils, seas, ground waters and wildlife habitats by industrial and anthropomorphic activities over the last two centuries, leading to a persistent toxicological load on the environment. READ MORE

  6. 9. The impact of GPCR structures on understanding receptor function and ligand binding

    Author : Anirudh Ranganathan; Jens Carlsson; György Keserű; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Biochemistry towards Bioinformatics; biokemi med inriktning mot bioinformatik;

    Abstract : G protein-coupled receptors (GPCRs) form the largest superfamily of eukaryotic membrane proteins and are responsible for the action of nearly 30% of all marketed drugs. For a long period, efforts to study these receptors were limited by the paucity of atomic-resolution structural information. READ MORE

  7. 10. Discovery of Novel Macrocyclic Ligands for Difficult Targets : Applications to Natural Product Derived Keap1 Inhibitors

    Author : Fabio Begnini; Jan Kihlberg; Anders Bach; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Macrocycles; Keap1-Nrf2; Protein-protein interactions; Natural products;

    Abstract : The development of small-molecule ligands for biological targets that possess large, featureless or highly polar binding sites is a challenging task. This thesis is focused on a novel lead generation strategy to identify macrocyclic ligands for difficult-to-drug targets, as well as on the relationship between cell permeability and the conformations of macrocycles. READ MORE