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Dissertations / Theses on the topic 'Structure-based drug design'

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Published: 4 June 2021

Last updated: 25 July 2025

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1

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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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

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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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

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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6

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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7

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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8

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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9

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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10

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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11

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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12

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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13

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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14

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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15

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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16

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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17

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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18

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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19

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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20

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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21

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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22

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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23

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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24

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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25

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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26

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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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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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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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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30

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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31

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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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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33

Huff, Sarah. "Structure-guided Synthesis and Evaluation of Non-nucleoside Reversible, Competitive Inhibitors of Human Ribonucleotide Reductase as Anti-proliferative Agents." Case Western Reserve University School of Graduate Studies / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=case1496446307205653.

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34

Källgren, Joanna. "Strukturella och funktionella studier av fyra enzymer involverade i cellväggsbiosyntes hos Mycobacterium tuberculosis." Thesis, Uppsala universitet, Institutionen för biologisk grundutbildning, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-264352.

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The pathogenic bacterium Mycobacterium tuberculosis (Mt) is the causative agent of tuberculosis, a widespread and fatal infectious disease. Today, treatment against tuberculosis involves a combination of drugs, which need to be taken for at least six months and which often causes severe side effects. Therefore, new drugs that are more effective and that give fewer side effects are needed. A characteristic feature of the Mt bacterium is its very complex and thick cell wall, which prevents many potential drug molecules from penetrating it. Inhibiting any one of the enzymes that are involved in i

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Checa, Ruano Luis. "Structure-based design of antiviral drugs against respiratory viruses using in silico approaches." Electronic Thesis or Diss., Sorbonne université, 2024. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2024SORUS0743.pdf.

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Les interactions protéine-protéine (IPP) jouent un rôle crucial dans de nombreuses voies biologiques et sont de plus en plus explorées en tant que cibles thérapeutiques potentielles, notamment pour le traitement des maladies infectieuses. Cependant, la conception de petites molécules modulatrices pour les IPP reste un défi, car les interfaces des IPP n'ont pas évolué pour lier des petites molécules comme les cibles thérapeutiques conventionnelles telles que les enzymes ou les récepteurs membranaires. Par conséquent, la preuve de leur drugabilité doit être apportée au cas par cas. Dans ce conte

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Mukherjee, Prasenjit. "Use of molecular modeling tools in the elucidation of ligand-macromolecular interactions and applications in structure-based drug design /." Full text available from ProQuest UM Digital Dissertations, 2008. http://0-proquest.umi.com.umiss.lib.olemiss.edu/pqdweb?index=0&did=1850501401&SrchMode=1&sid=4&Fmt=2&VInst=PROD&VType=PQD&RQT=309&VName=PQD&TS=1277323802&clientId=22256.

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Thesis (Ph.D.)--University of Mississippi, 2008.<br>Typescript. Vita. Major professor: Mitchell A. Avery Includes bibliographical references (leaves 246-259). Also available online via ProQuest to authorized users.

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Amadi, Cecilia Nwadiuto. "Biochemical and drug targeting studies of Mycobacterium tuberculosis cholesterol oxidase P450 enzymes." Thesis, University of Manchester, 2016. https://www.research.manchester.ac.uk/portal/en/theses/biochemical-and-drug-targeting-studies-of-mycobacterium-tuberculosis-cholesterol-oxidase-p450-enzymes(16cbca7a-b8b2-4ec4-bbd7-977785ed65b9).html.

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Mycobacterium tuberculosis (Mtb), a deadly pathogen, has scourged mankind for many centuries and has remained a major threat to global world health. Tuberculosis, the disease caused by this bacterium, is a major cause of death in developing nations and there is potential for its re-emergence in developed countries. An alarming rise in cases of multidrug-resistant and extremely-drug resistant tuberculosis (MDR-TB and XDR-TB) that do not respond to the customary first-line antibiotics necessitates the urgent need for development of new anti-TB drugs. Mtb becomes engulfed in human macrophages pos

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Su, Ma. "Structure-based Design, Synthesis and Applications of a New Class of Peptidomimetics: 'Y-AA Peptides and Their Derivatives." Scholar Commons, 2018. https://scholarcommons.usf.edu/etd/7580.

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Peptidomimetics can mimic hierarchical structures of peptides and proteins. Thus, they are extensively studied for therapeutic applications. To break the limitation of backbones and frameworks and expand the peptidomimetics family, a new class of peptidomimetics - “γ-AApeptides” was developed. Design of γ-AApeptides is based on the chiral peptide nucleic acids (PNAs) backbone. The World Health Organization estimates that one -third of all deaths in the world are on account of infectious diseases. AMPs are important because of their high activity against broad spectrum microbes, less susceptibl

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Bortolato, Andrea. "Rational Design of New Protein Kinases Inhibitors of Pharmaceutical Interest." Doctoral thesis, Università degli studi di Padova, 2008. http://hdl.handle.net/11577/3425121.

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Cells respond to externals cues thanks to several different signals cascade activated by transmembrane receptors as G coupled protein receptors and tyrosin kinase receptors. Signals are not simply transducted, but also amplified and propagated using a precise tuned elaborating system resulting in a well defined cell behaviour. In this contest, protein kinases are key enzymes for cell life, thanks to their signal transduction pathways control. A perturbation of their activity can in fuence in an important way this essential equilibrium, resulting in several pathologies as cancer, diabetes and

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Park, In-Hee. "Computational Simulations of Protein-Ligand Molecular Recognition via Enhanced Samplings, Free Energy Calculations and Applications to Structure-Based Drug Design." The Ohio State University, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=osu1276745410.

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Pickens, Jason C. "Integrating structure-based drug design and multivalency for creating effective antagonists of cholera toxin and E. coli heat-labile enterotoxin /." Thesis, Connect to this title online; UW restricted, 2003. http://hdl.handle.net/1773/8571.

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HASSAN, AMAL. "FROM PROTEIN STRUCTURE TO DRUG DESIGN (DISCOVERY): TARGETING THE ION CHANNEL ASIC1 AND A PATHOGENIC VARIANT OF HUMAN GELSOLIN." Doctoral thesis, Università degli Studi di Milano, 2019. http://hdl.handle.net/2434/629877.

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La conoscenza della struttura tridimensionale di un potenziale target farmacologico apre la via a nuove strategie terapeutiche (ad esempio tramite structure-based drug design (SBDD)) ed è requisito fondamentale per la bioinformatica strutturale. In questo contesto, durante la mia tesi di dottorato, sono state studiate due proteine di interesse biomedico. La prima è una proteina di membrana, l’isoforma 1 dell’Acid Sensing Ion Channel (ASIC), implicata in diverse malattie neurodegenerative. In studi precedenti il diminazene aceturato (DA) si era dimostrato un potente inibitore del canale. Dive

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Denis, Camille. "Conception, synthèse et évaluation biologique d'inhibiteurs des protéines de la famille Bcl-2 à visée anticancéreuse : applications aux cancers de l'ovaire chimiorésistants." Thesis, Normandie, 2018. http://www.theses.fr/2018NORMC424.

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Les interactions protéine-protéine (IPPs) contrôlent de nombreux processus physiologiques importantsdans les cellules humaines. Une caractéristique des cancers est l'échappement des cellules àl'apoptose, qui est souvent associé à la surexpression de protéines anti-apoptotiques, membres de lafamille de protéines Bcl-2. Cette famille comprend des membres anti-apoptotiques (Bcl-2, Bcl-xL,Mcl-1) et pro-apoptotiques. Dans de nombreux cancers dont les cancers de l’ovaire chimiorésistants,l'équilibre entre les membres pro- et anti-apoptotiques de la famille de protéines Bcl-2 est altéré etconduit à l

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寺坂, 忠嗣. "Structure-Based Drug Designによる新規非ヌクレオシド体アデノシンデアミナーゼ阻害剤の創出研究". 京都大学 (Kyoto University), 2004. http://hdl.handle.net/2433/145503.

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Hirschbeck, Maria Wenefriede [Verfasser], and Caroline [Akademischer Betreuer] Kisker. "Structure-based drug design on the enoyl-ACP reductases of Yersinia pestis and Burkholderia pseudomallei / Maria Wenefriede Hirschbeck. Betreuer: Caroline Kisker." Würzburg : Universität Würzburg, 2012. http://d-nb.info/1111124582/34.

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Berry, Michael. "Massively-Parallel Computational Identification of Novel Broad Spectrum Antivirals to Combat Coronavirus Infection." University of the Western Cape, 2015. http://hdl.handle.net/11394/8321.

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Philosophiae Doctor - PhD<br>Given the significant disease burden caused by human coronaviruses, the discovery of an effective antiviral strategy is paramount, however there is still no effective therapy to combat infection. This thesis details the in silica exploration of ligand libraries to identify candidate lead compounds that, based on multiple criteria, have a high probability of inhibiting the 3 chymotrypsin-like protease (3CUro) of human coronaviruses. Atomistic models of the 3CUro were obtained from the Protein Data Bank or theoretical models were successfully generated by homology m

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Hay, Duncan A. "Design and synthesis of small molecule chemical probes for bromodomain-containing proteins." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:04f6c56d-72de-4c32-b0fd-cc4bcdc996a8.

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Bromodomains (BRDs) are protein modules which bind to acetylated lysines on histones and transcriptional regulating proteins. BRD-containing proteins are involved in a large variety of critical cellular processes and their misregulation, or mutation of the genes encoding for them, has been linked to pathogenesis in humans. The generation of chemical probes (potent, selective and cell permeable small molecules) in cellular experiments to investigate the biological role of the BRDs is thus desirable. A chemical probe for the CREB (cyclic-AMP response element binding protein) binding-protein (CBP

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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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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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Dean, Sondra Faye. "Ligand-associated conformational changes of a flexible enzyme captured by harnessing the power of allostery." Thesis, University of Iowa, 2016. https://ir.uiowa.edu/etd/2201.

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Flexible enzymes are notoriously a bane to structure-based drug design and discovery efforts. This is because no single structure can accurately capture the vast array of conformations that exist in solution and many are subject to ligand-associated structural changes that are difficult to predict. Glutamate racemase (GR) – an antibiotic drug discovery target involved in cell wall biosynthesis – is one such enzyme that has eluded basic structure-based drug design and discovery efforts due to these flexibility issues. In this study, our focus is on overcoming the impediment of unpredictable lig

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Jain, Tanmay. "Design, Characterization, and Structure - Property Relationships of Multifunctional Polyesters for Extrusion-Based Direct-Write 3D Printing." University of Akron / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=akron1586874036561737.

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