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Dissertations / Theses on the topic 'Structure drug design'

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Published: 5 June 2025

Last updated: 2 August 2025

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1

Jenvey, Michelle Catherine. "Structure led drug design for the pentraxins." Thesis, University of Southampton, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439382.

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2

Mukherjee, Sreya. "Applications of Molecular Modelling and Structure Based Drug Design in Drug Discovery." Scholar Commons, 2016. http://scholarcommons.usf.edu/etd/6331.

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Calcium ions have important roles in cellular processes including intracellular signaling, protein folding, enzyme activation and initiation of programmed cell death. Cells maintain low levels of calcium in their cytosol in order to regulate these processes. When activation of calcium-dependent processes is needed, cells can release calcium stored in the endoplasmic reticulum (ER) into the cytosol to initiate the processes. This can also initiate formation of plasma membrane channels that allow entry of additional calcium from the extracellular milieu. The change in calcium levels is referred

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3

Ward, Richard. "Targeting inositol monophosphatase in structure-based drug design." Thesis, University of Birmingham, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.289291.

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4

Wang, Feng. "Structure-based drug mechanism study and inhibitor design targeting tuberculosis." [College Station, Tex. : Texas A&M University, 2007. http://hdl.handle.net/1969.1/ETD-TAMU-1439.

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5

Rufino, Stephen Duarte. "Analysis, comparison and prediction of protein structure." Thesis, Birkbeck (University of London), 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243648.

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6

Vankayala, Sai Lakshmana Kumar. "Computational Approaches for Structure Based Drug Design and Protein Structure-Function Prediction." Scholar Commons, 2013. http://scholarcommons.usf.edu/etd/4601.

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This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based drug design processes. This chapter also addresses the prime concerns like scoring functions, sampling algorithms and flexible docking studies that hamper the docking successes. Information about the different kin

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7

Riedinger, Christiane. "Tumour suppressors and oncogenes : Structure, function and drug design." Thesis, University of Oxford, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.533846.

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8

Pressman, Julie Schames. "Structure-based drug design : what to do when you don't have a structure /." Diss., Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2005. http://wwwlib.umi.com/cr/ucsd/fullcit?p3170248.

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9

Srivastava, Sanjay. "Structure-activity relationship studies in medicinal chemistry and drug design." Case Western Reserve University School of Graduate Studies / OhioLINK, 1992. http://rave.ohiolink.edu/etdc/view?acc_num=case1056054628.

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10

Rogers, Graeme W. "The development of sialidase inhibitors using structure-based drug design." Thesis, University of St Andrews, 2017. http://hdl.handle.net/10023/15516.

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The sialidases/neuraminidases represent a family of enzymes whose function is important in the pathogenicity of bacteria and the virulence of influenza. Relenza and Tamiflu represent two drugs that were developed using structure-based drug design (SBDD) and computational-assisted drug design (CADD). These drugs target the active site of the influenza neuraminidase A and B (GH-34 family). Sialidases in the GH-33 family could represent novel drug targets for the treatment of bacterial or parasitic infection. SBDD was employed to develop chemical tools of two GH-33 sialidases, NanB and TcTS. NanB

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11

Lewandowski, Eric Michael. "Structure Based Drug Design Targeting Bacterial Antibiotic Resistance and Alzheimer's Disease." Scholar Commons, 2015. http://scholarcommons.usf.edu/etd/5982.

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Structure based drug design is a rapidly advancing discipline that examines how protein targets structurally interact with small molecules, or known inhibitors, and then uses this information to lead inhibitor optimization efforts. In the case of novel inhibitors, protein structural information is first obtained via X-ray crystallography, NMR studies, or a combination of both approaches. Then, computational molecular docking is often used to screen, in silico, millions of small molecules and calculate the potential interactions they may have with the target protein’s binding pocket, in hopes o

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12

Adie, Jillian E. "Structure-based drug design of 11β-hydroxysteroid dehydrogenase type 1 inhibitors". Thesis, University of Edinburgh, 2010. http://hdl.handle.net/1842/4673.

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The enzyme 11β-Hydroxysteroid Dehydrogenase 1 (11β-HSD1) catalyses the intracellular biosynthesis of the active glucocorticoid cortisol. Tissue specific dysregulation of the enzyme has been implicated in the development of metabolic syndrome and other associated diseases. Experiments with transgenic mice and prototype inhibitors show that inhibition of 11β-HSD1 in visceral adipose tissue and liver leads to a resistance of diet-induced hyperglycemia and a favourable lipid and lipoprotein profile as compared to controls. 11β-HSD1 inhibition has thus been proposed as an effective strategy to decr

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13

Jakasaniya, Aka Patel Brijesh M. "Structure based design of inhibitors targeting galectin-8." Thesis, Griffith University, 2020. http://hdl.handle.net/10072/397041.

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Galectins are β-galactoside binding proteins that are found in all type of living organisms, and involved in many physiological functions such as inflammation, immune responses, cell adhesion, growth and migration, apoptosis, etc. Due to their association with the progression of several metabolic and disease conditions, galectins are recognised as important targets for the drug development. Galectin-8 is involved in several biological functions such as cell adhesion and growth, immune responses, inflammation, new blood vessel formation, osteoblast and osteoclast differentiation, cancer growth

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14

Lockbaum, Gordon J. "Molecular Mechanisms of Resistance and Structure-Based Drug Design in Homodimeric Viral Proteases." eScholarship@UMMS, 2020. https://escholarship.umassmed.edu/gsbs_diss/1072.

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Drug resistance is a global health threat costing society billions of dollars and impacting millions of lives each year. Current drug design strategies are inadequate because they focus on disrupting target activity and not restricting the evolutionary pathways to resistance. Improved strategies would exploit the structural and dynamic changes in the enzyme–inhibitor system integrating data from many inhibitors and variants. Using HIV-1 protease as a model system, I aimed to elucidate the underlying resistance mechanisms, characterize conserved protease-inhibitor interactions, and generate mor

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15

Bhat, Sathesh. "Development and application of novel computational tools for structure based drug design." Thesis, McGill University, 2007. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=18425.

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Computational structure-based methods represent valuable tools in the drug design pipeline, as evidenced by their widespread use. This thesis describes five research projects that represent important computational advances in the methodologies and protocols of lead discovery and optimization. The first project demonstrates that the current paradigm of utilizing a fixed 1.4 Å solvent probe radius when generating the molecular surface results in unrealistic hydrophobic cavities and pockets on the surface. A novel method is developed which allows the solvent probe to change size according to its

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16

Nilapwar, S. "Characterization and exploitation of protein ligand interactions for structure based drug design." Thesis, University College London (University of London), 2009. http://discovery.ucl.ac.uk/19034/.

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Most characterised protein-small molecule interactions that display a change in heat capacity (\bigtriangleupCp) occur with a negative \bigtriangleupCp value. This is often attributed to solvent reorganisation from reduction in solvent accessible apolar surface area accompanying complex formation. Positive \bigtriangleupCp values have not been widely reported and could typically be attributed to an increased solvent accessible apolar surface area, desolvation of polar surface area or structural transitions in the biomolecular complex. Heat shock protein-90 (Hsp90) is one of the abundant and im

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Adjogatse, E. K. "Structure-based drug design for the discovery of new treatments for trypanosomiasis." Thesis, University College London (University of London), 2015. http://discovery.ucl.ac.uk/1467152/.

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Human African trypanosomiasis (HAT) and Chagas disease are caused by infection with the protozoan parasites Trypanosoma brucei and T. cruzi, respectively. There has historically been a lack of investment into measures to control these diseases. As a result, few drugs are available to treat HAT and Chagas disease, and there is an urgent need for novel alternatives. The enzyme L-threonine 3-dehydrogenase (TDH) initiates the conversion of L-threonine into acetyl-coenzyme A and glycine. This pathway has been shown to play a vital role in T. brucei, particularly in fatty acid synthesis. Exposure of

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18

Kumari, Vandana. "Structure-Based Computer Aided Drug Design and Analysis for Different Disease Targets." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1311612599.

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19

Lewis, Richard J. "Structure and activity of the amide group : conformational and stereoelectronic effects on biological and chemical activity." Thesis, University of Cambridge, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.253832.

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20

Lindh, Martin. "Computational Modelling in Drug Discovery : Application of Structure-Based Drug Design, Conformal Prediction and Evaluation of Virtual Screening." Doctoral thesis, Uppsala universitet, Avdelningen för organisk farmaceutisk kemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-328505.

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Structure-based drug design and virtual screening are areas of computational medicinal chemistry that use 3D models of target proteins. It is important to develop better methods in this field with the aim of increasing the speed and quality of early stage drug discovery. The first part of this thesis focuses on the application of structure-based drug design in the search for inhibitors for the protein 1-deoxy-D-xylulose-5-phosphate reductoisomerase (DXR), one of the enzymes in the DOXP/MEP synthetic pathway. This pathway is found in many bacteria (such as Mycobacterium tuberculosis) and in the

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21

Sturm, Noé. "Characterization of natural product biological imprints for computer-aided drug design applications." Thesis, Strasbourg, 2015. http://www.theses.fr/2015STRAF059/document.

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La comparaison de site peut-elle vérifier l’hypothèse: «Les origines biosynthétiques des produits naturels leurs confèrent des activités biologiques»? Pour répondre à cette question, nous avons développé un outil modélisant les propriétés accessibles au solvant des sites de liaison. La méthode a montré des aspects intéressants, mais elle souffre d’une sensibilité aux coordonnées atomiques. Cependant, des méthodes existantes nous ont permis de prouver que l’hypothèse est valide pour la famille des flavonoïdes. Afin d’étendre l’étude, nous avons développé un procédé automatique capable de recher

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22

Klimenko, Kyrylo. "Computer-aided drug design of broad-spectrum antiviral compounds." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF008/document.

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De nouveaux antiviraux à large spectre, agissant comme intercalant d'acides nucléiques, ont été identifiés par criblage virtuel et grâce à des cartes de l’espace chimique. La 1ère partie de la thèse présente le modèle QSPR pour la solubilité aqueuse des molécules organiques dans une grande gamme de températures. Ce modèle a été utilisé pour l'évaluation de la solubilité des composés antiviraux. Dans la 2ème partie de cette thèse, les filtres structuraux, les modèles QSAR et pharmacophores sont présentés. Leur utilisation pour cribler une base de données contenant plus de 3,2 M de composés est

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23

Jayawickrama, Gayan. "Study and Design of Kynurenine Aminotransferase-II Inhibitors for the Treatment of Neurological Conditions." Thesis, The University of Sydney, 2018. http://hdl.handle.net/2123/20270.

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The majority of tryptophan metabolism passes through the kynurenine pathway. Metabolic imbalances in this pathway are implicated disease. KYNA, transaminated by the kynurenine aminotransferase (KAT) enzymes, is elevated in patients with schizophrenia. Schizophrenia is a neuropsychiatric disease with limited treatment options and debilitating symptoms. Glutamatergic systems are thought to have a significant role in its pathogenesis, providing a basis by which KYNA, an endogenous glutamate antagonist, is implicated in the disease. Four pyridoxal 5’-phosphate-dependent homologues of KAT are repor

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24

Banfield, Mark James. "Structural studies of antibody engineering and lactate dehydrogenase from P. falciparum." Thesis, University of Bristol, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389341.

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25

Rodríguez, Mías Ricard Aleix. "NMR in drug discovery. From screening to structure-based design of antitumoral agents." Doctoral thesis, Universitat de Barcelona, 2006. http://hdl.handle.net/10803/2804.

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Nuclear Magnetic Resonance has experienced an increasing interest in the drug discovery field that has led to its wide use on nearly every stage of drug development. For this reason, during the present thesis we propose to use some of the tools offered by NMR to target various systems related with cancer.<br/>Initially we intended to get acquainted with the NMR most outstanding methodologies for the detection and characterization of binding events; and for this goal various proteins involved in cellular apoptosis (XIAP and Bcl-XL) were used to set up both ligand and receptor based NMR experime

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26

Canzoneri, Joshua Craig. "Interaction of small molecules with nucleic acid targets: from RNA secondary structure to the riobosome." Diss., Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/45769.

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Nucleic acids have proven to be viable targets for small molecule drugs. While many examples of such drugs are detailed in the literature, only a select few have found practical use in a clinical setting. These currently employed nucleic acid targeting therapies suffer from either debilitating off-target side effects or succumb to a resistance mechanism of the target. The need for new small molecules that target nucleic acids is evident. However, designing a novel drug to bind to DNA or RNA requires a detailed understanding of exactly what binding environments each nucleic acid presents. In an

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27

Mahasenan, Kiran V. "Discovery of novel small molecule enzyme inhibitors and receptor modulators through structure-based computational design." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1332367560.

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28

Gil, Sepúlveda Victor Alejandro. "Algorithmic and Technical Improvements for Next Generation Drug Design Software Tools." Doctoral thesis, Universitat de Barcelona, 2016. http://hdl.handle.net/10803/396648.

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The pharmaceutical industry is actively looking for new ways of boosting the efficiency and effectiveness of their R&D programmes. The extensive use of computational modeling tools in the drug discovery pipeline (DDP) is having a positive impact on research performance, since in silico experiments are usually faster and cheaper that their real counterparts. The lead identification step is a very sensitive point in the DDP. In this context, Virtual high-throughput screening techniques (VHTS) work as a filtering mecha-nism that benefits the following stages by reducing the number of compounds

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29

Lloyd, Edward John, and mikewood@deakin edu au. "A common structural basis for central nervous system drug design." Deakin University. School of Biological Sciences, 1986. http://tux.lib.deakin.edu.au./adt-VDU/public/adt-VDU20050902.115505.

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The main theme of this thesis is that there is a common structural basis for drugs acting on the central nervous system (CNS), and that this concept may be used to design new CNS-active drugs which have greater specificity and hence less side-effects. To develop these ideas, the biological basis of how drugs modify CMS neurotransmission is described, and illustrated using dopaminergic pathways. An account is then given of the use of physicochemical concepts in contemporary drug design. The complete conformational analysis of several antipsychotic drugs is used to illustrate some of these techn

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30

Pavurala, Naresh. "Oral Drug Delivery -- Molecular Design and Transport Modeling." Diss., Virginia Tech, 2013. http://hdl.handle.net/10919/53505.

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One of the major challenges faced by the pharmaceutical industry is to accelerate the product innovation process and reduce the time-to-market for new drug developments. This involves billions of dollars of investment due to the large amount of experimentation and validation processes involved. A computational modeling approach, which could explore the design space rapidly, reduce uncertainty and make better, faster and safer decisions, fits into the overall goal and complements the product development process. Our research focuses on the early preclinical stage of the drug development process

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31

Zephyr, Jacqueto. "Robust Drug Design Strategies and Discovery Targeting Viral Proteases." eScholarship@UMMS, 2021. https://escholarship.umassmed.edu/gsbs_diss/1157.

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Viral proteases play crucial roles in the life cycle and maturation of many viruses by processing the viral polyprotein after translation and in some cases cleaving host proteins associated with the immune response. The essential role of viral proteases makes them attractive therapeutic targets. In this thesis, I provide an introductory summary of viral proteases, their structure, mechanism, and inhibition, while the breadth of this thesis focuses on the Hepatitis C virus (HCV) NS3/4A and Zika virus (ZIKV) NS2B/NS3 viral proteases. HCV NS3/4A protease inhibitors (PIs) have become a mainstay in

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Rahimova, Rahila. "Structure-based drug design of allosteric ecto-5'-nucleotidase inhibitors : application to cancer treatment." Thesis, Montpellier, 2017. http://www.theses.fr/2017MONTT039.

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Le cancer représente l'un des problèmes majeurs en santé publique. Jusqu'à présent, en parallèle de l'intervention chirurgical, plusieurs traitements ont été mis au point et largement utilisés en thérapie clinique telles que les chimiothérapies. Cependant, leur efficacité est parfois limitée et couplée à des effets secondaires très néfastes, laissant les patients dans une impasse thérapeutique. Par conséquent, de nouvelles approches thérapeutiques doivent être développées sur de nouvelles cibles avérées en oncologie afin d'apporter des soins personnalisés aux patients. La première partie de mo

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33

Vijayaraghavan, Jagamya. "MOLECULAR AND MACRO-MOLECULAR CYCLIZATION: STRUCTURE BASED DRUG DESIGN OPPORTUNITIES FOR TWO LYASE ENZYMES." Case Western Reserve University School of Graduate Studies / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=case1485963601042409.

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34

Bahceci, Suleyman. "The electron-conformational method of molecular modeling in drug design and structure-activity relationships /." Digital version accessible at:, 1999. http://wwwlib.umi.com/cr/utexas/main.

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35

Smith, Breland Elise. "Small Molecule Approaches Toward Therapeutics for Alzheimer's Disease and Colon Cancer." Diss., The University of Arizona, 2014. http://hdl.handle.net/10150/337213.

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The research described in this dissertation is focused on the knowledge-based, often in silico assisted design, targeted synthesis, and biological evaluation of small molecules of interest for two translational medicinal chemistry projects. The first project (Part 1) is aimed at the identification of blood brain barrier (BBB) penetrable dual specificity tyrosine phosphorylation regulated kinase-1A (DYRK1A) inhibitors as a potential disease modifying approach to mitigate cognitive deficits associated with Alzheimer's neurodegeneration. Two major series with potent activity against DYRK1A were i

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36

Ramamoorthy, Divya. "Design of Novel Inhibitors for Infectious Diseases using Structure-based Drug Design: Virtual Screening, Homology Modeling and Molecular Dynamics." Scholar Commons, 2012. http://scholarcommons.usf.edu/etd/4393.

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The main aim of the study in this thesis was to use structure-based protocols to design new drugs for enzymes, DXS and DXR in the non mevalonate pathway. Another aim of this study was to identify the dimer interface in E.coli FabH as an allosteric binding site for designing new class of anti-infective drugs. We have attempted to identify potential inhibitors for DXS by docking the NCI Diversity set compounds, compound libraries available from GSK-MMV and St. Jude's Children's research center. FabH dimer interface has been identified as a potential target using SiteMap, Alanine mutagenesis and

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37

Björkelid, Christofer. "Enzymes in the Mycobacterium tuberculosis MEP and CoA Pathways Targeted for Structure-Based Drug Design." Doctoral thesis, Uppsala universitet, Institutionen för cell- och molekylärbiologi, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-179057.

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Tuberculosis, caused by the pathogenic bacteria Mycobacterium tuberculosis, is one of the most widespread and deadly infectious diseases today. Treatment of tuberculosis relies on antibiotics that were developed more than 50 years ago. These are now becoming ineffective due to the emergence of antibiotic resistant strains of the bacteria. The aim of the research in this thesis was to develop new antibiotics for tuberculosis treatment. To this end, we targeted enzymes from two essential biosynthetic pathways in M. tuberculosis for drug development. The methylerythritol phosphate (MEP) pathway s

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Stewart, Kirsty Anne. "Enzymes of the shikimate pathway in human pathogenic bacteria : candidates for structure based drug design." Thesis, University of Glasgow, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.412947.

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Olotu-Umoren, Loyin. "Identification of novel inhibitors for Mycobacterium tuberculosis InhA : towards structure-based drug design for tuberculosis." Thesis, University of Nottingham, 2012. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.754205.

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Tuberculosis, caused by Mycobacterium tuberculosis, is the leading cause of mortality among infectious diseases. Efforts to combat the disease have been hammered by the emergence of drug resistance as well as drug mismanagement and poverty. In view of the continuous worldwide spread of tuberculosis and declining effectiveness of drugs to fight the disease, there is a need to discover more efficacious anti-tuberculosis agents. InhA, the enoyl-acyl carrier protein reductase of Mycobacterium tuberculosis, is one of the key enzymes involved in the synthesis of mycolic acids. Mycolic acids are know

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40

Radoux, Christopher John. "The automatic detection of small molecule binding hotspots on proteins : applying hotspots to structure-based drug design." Thesis, University of Cambridge, 2017. https://www.repository.cam.ac.uk/handle/1810/275133.

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Locating a ligand-binding site is an important first step in structure-guided drug discovery, but current methods typically assess the pocket as a whole, doing little to suggest which regions and interactions are the most important for binding. This thesis introduces Fragment Hotspot Maps, a grid-based method that samples atomic propensities derived from interactions in the Cambridge Structural Database (CSD) with simple molecular probes. These maps specifically highlight fragment-binding sites and their corresponding pharmacophores, offering more precision over other binding site prediction m

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Guca, Ewelina. "Caractérisation structurale de la CTP : phosphocholine cytidylyltransférase de Plasmodium falciparum et identification de composés inhibiteurs basée sur la structure visant à cibler la voie de biosynthèse des phospholipides." Thesis, Montpellier, 2016. http://www.theses.fr/2016MONTT077.

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À l’heure actuelle, le paludisme reste un problème de santé majeur et demeure une des maladies parasitaires les plus menaçantes. Parmi les cinq espèces de malaria infectant l’homme, Plasmodium falciparum est la forme la plus mortelle. Lors de la phase érythrocytaire de son cycle de vie, causant tous les symptômes du paludisme, P.falciparum utilise les phospholipides pour créer les membranes nécessaires au développement de cellules filles. Chez P. falciparum, la phosphatidylcholine est principalement obtenue grâce à la voie de synthèse de novo, dite voie de Kennedy. Dans cette voie de biosynthè

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Poonperm, B. "Trypanosomatid chemotherapy : crystal structure-based drug design of phosphoglycerate mutase from Leishmania mexicana and Trypanosoma brucei." Thesis, University of Edinburgh, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.660681.

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2,3-bisphosphoglycerate-independent phosphoglycerate mutase from <i>Leishmania mexicana </i>(<i>Lm </i>iPGAM) is a member of the divalent metal-dependent phosphatase superfamily, and catalyses the interconversion of 3- and 2-phosphoglycerates in the glycolytic pathway <i>via </i>a phosphoserine intermediate. The determination of the structure of <i>Lm </i>iPGAM provides a foundation for structure-based drug design studies that are currently in progress to develop novel drugs to tackle diseases caused by <i>L. mexicana </i>and <i>Trypanosoma brucei</i> parasites. Recent RNAi experiments have sh

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Chang, Cheng. "In silico approaches for studying transporter and receptor structure-activity relationships." Connect to this title online, 2005. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1117553995.

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Thesis (Ph. D.)--Ohio State University, 2005.<br>Title from first page of PDF file. Document formatted into pages; contains xvii, 271 p.; also includes graphics. Includes bibliographical references (p. 245-269). Available online via OhioLINK's ETD Center

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Paul, Blessy Abraham. "Structure-Based Drug Design for Carbonic Anhydrases & Membrane Interactions of Human Visinin-Like Protein-1 (VILIP-1)." Thesis, Griffith University, 2011. http://hdl.handle.net/10072/366481.

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Part A: Structure-Based Drug Design for Carbonic Anhydrases In humans there are twelve carbonic anhydrase (CA) isozymes that possess catalytic activity for the reversible hydration of carbon dioxide (Supuran, & Scozzafava, 2007). Carbonic anhydrases (CAs) underpin vital physiological and pathological processes and are so pharmaceutical targets for a variety of diseases. The recent findings in CA research were the validation of transmembrane human CA IX and human XII proteins as targets for cancer chemotherapy. Studies have shown that the specific targeting of CA IX (or XII) can lead to an effe

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Panjkovich, Alejandro. "Structure and evolution of protein allosteric sites." Doctoral thesis, Universitat Autònoma de Barcelona, 2013. http://hdl.handle.net/10803/129371.

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La presente tesis estudia los sitios alostéricos desde una perspectiva estructural y evolutiva. La regulación alostérica es un aspecto fundamental de la vida a nivel molecular, ya que es el mecanismo más potente y frecuente en la regulación de la actividad proteica: mediante la unión de un ligando a un sitio que no es el sitio activo. Este fenómeno fue descrito por primera vez hace más de 50 años y desde entonces no ha dejado de captar la atención de la comunidad científica, llegando incluso a ser calificado como `el segundo secreto de la vida', después del código genético. Sin embargo, la com

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46

Scott, Claire. "Structure-guided design of novel inhibitors targeting the drug-resistant M2 proton channel from pandemic 'swine' influenza." Thesis, University of Leeds, 2016. http://etheses.whiterose.ac.uk/13510/.

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Antiviral drugs are essential in the early response to pandemic influenza, whilst effective vaccines are developed. The 2009 pandemic H1N1 (pH1N1) strain, and other currently circulating Influenza A viruses (IAVs), are almost ubiquitously resistant to the licensed antivirals amantadine and rimantadine, which target the M2 proton channel. Amongst the polymorphisms associated with M2 drug resistance, asparagine at position 31 (N31) is the most prevalent. With resistance to neuraminidase-targeted antivirals also on the rise there exists an urgent need to develop new inhibitors targeting resistant

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47

Schiebel, Johannes [Verfasser], and Caroline [Akademischer Betreuer] Kisker. "Structure-Based Drug Design on Enzymes of the Fatty Acid Biosynthesis Pathway / Johannes Schiebel. Betreuer: Caroline Kisker." Würzburg : Universität Würzburg, 2013. http://d-nb.info/111188675X/34.

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48

Shi, Guqin. "Structure-based Computer-aided Drug Design and Analyses against Disease Target: Cytokine IL-6/IL-6R/GP130 Complex." The Ohio State University, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=osu151197172881965.

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49

FAN, WEIGUO. "USING MOLECULAR SIMILARITY ANALYSIS FOR STRUCTURE-ACTIVITY RELATIONSHIP STUDIES." Kent State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=kent1353964351.

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50

Lundborg, Magnus. "Computer-Assisted Carbohydrate Structural Studies and Drug Discovery." Doctoral thesis, Stockholms universitet, Institutionen för organisk kemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-56411.

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Abstract:

Carbohydrates are abundant in nature and have functions ranging from energy storage to acting as structural components. Analysis of carbohydrate structures is important and can be used for, for instance, clinical diagnosis of diseases as well as in bacterial studies. The complexity of glycans makes it difficult to determine their structures. NMR spectroscopy is an advanced method that can be used to examine carbohydrates at the atomic level, but full assignments of the signals require much work. Reliable automation of this process would be of great help. Herein studies of Escherichia coli O-an

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