Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 11 of 11 for “"structure based drug discovery"”.
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Towards High-resolution Computational Approaches for Structure-based Drug Discovery
… approaches at high resolution for practical structure-based drug discovery. It begins with a brief review of structure-based computational approaches for drug discovery in comparison with ligand-based ones, followed by a discussion of important applications in selecting drug-like compounds …
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Biophysical and Therapeutic Approaches to Neurodegenerative Disease: Insights From Lysosomal and RNA-Binding Protein Systems
… on this framework, I developed a protein structure‑based drug discovery pipeline for CLN2 Batten disease centered on TPP1. Using structural and biophysical analyses, including comparison of cryo‑electron microscopy reconstructions with existing crystal structures, alongside enzyme kinetics …
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Computer-Aided Drug Design of G-quadruplex Structures: Harnessing Polarization for Rational Drug Design
… (GQs) are noncanonical nucleic acid structures formed by guanine-rich se- quences that adopt stable, planar arrangements of guanines stabilized by Hoogsteen hydro- gen bonding. These structures are found throughout the human genome and in numerous pathogens, including viruses and …
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Discovery and Mechanisms of Small Molecule Amyloid Formation Inhibitors
… mainly catechol-containing structural scaffolds. Structure activity studies show that the catechol moiety present within baicalein, oleuropein and rosmarinic acid are critical for their anti-amyloid functions, including exerting cell rescue effects against amylin induced cytotoxicity. We also …
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Structure Based Prediction of Drug-Protein Interactions At Allosteric Sites: to wards Direct Inhibition of The Ras Oncogene
… incorporate the flexibility of proteins into structure based drug discovery, we developed a protocol called LIgand Binding Specificity Analysis (LIBSA). LIBSA uses ligands to probe the surface of a target protein and identifies low-affinity ligands that bind consistently to allosteric sites. …
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Computers for chemistry and chemistry for computers: From computational prediction of reaction selectivities to novel molecular wires for electrical devices
… while part I of this dissertation focuses on new structure-based computational methodologies to predict selectivities of organic and enzymatic reactions, part II is concerned with the design, the synthesis and the electrical properties of novel, single molecular wires. These single molecule …
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Implications of dopamine D3 receptor for glaucoma: in-silico and in-vivo studies
… five main classes of approved ocular hypotensive drugs: beta-blockers, carbonic anhydrase inhibitors, prostaglandin analogs, sympathomimetics and miotics. However, there is still the need to have more potent medications available for this disease. In the panorama of pharmacological targets for …
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Toward improved drug discovery against flexible protein targets: an exhaustive study of glutamate racemase conformational dynamics, ligand binding, and catalysis
… and foremost, the Spies lab is interested in structure-based computer-aided drug discovery, and the discovery of glutamate racemase inhibitors is a project located at the intersection of ligand binding and catalysis, where small molecules inhibit the catalytic process. My second project builds …
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Pharmacological Characterization of Novel Serotonin Transporter Inhibitors Identified Through Computational Structure-Based Virtual Screening
… work within this doctoral thesis encompasses a structure-based virtual screen targeting SERT and the pharmacological analysis of the compounds identified from the screen.</p> <p>Previous virtual screens utilized SERT homology models based on a bacterial leucine transporter as the structural …
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DNA-PKcs/ Artemis Complex in DNA Double-Strand-Break Repair: Cryo-EM and Biochemical Studies
… In addition, I further explored the cryo-EM structure of the DNA-PKcs to provide a firmer ground for modelling and the related complex study. A part of my PhD project focuses on the preliminary drug discovery of Artemis/ DNA Ligase IV complex. An intrinsically disordered Artemis C-terminal …