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 20 of 55 for “"Ligand-Based"”.
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Structure- and Ligand-Based Design of Novel Antimicrobial Agents
<p>The use of computer based techniques in the design of novel therapeutic agents is a rapidly emerging field. Although the drug-design techniques utilized by Computational Medicinal Chemists vary greatly, they can roughly be classified into structure-based and ligand-based approaches. …
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Computational Ligand-Based CNS Therapeutic Design: The Search for Novel-Scaffold Norepinephrine Transporter Inhibitors
… it is unclear as to which of two MAT protein ligand binding sites these drugs bind, hindering knowledge of the specific binding modes of MAT ligands. In this study an in silico pharmacophore model was created using a ligand-based method aimed at drug screening for the ability to specifically …
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Ligand-based design of dopamine reuptake inhibitors : fuzzy relational clustering and 2-D and 3-D QSAR modleing
… any attempt to model the binding of drug-like ligands to this protein must necessarily include strategies that use ligand information. For flexible ligands that bind to the DAT, the identification of the binding conformation becomes an important but challenging task. In the first part of this …
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Ligand-based drug design : I. conformational studies of GBR 12909 analogs as cocaine antagonists; II. 3d-QSAR studies of salvinorin a analogs as kappa opioid agonists
Ligand-based drug design (LBDD) techniques are applied when the structure of the receptor is unknown but when a series of compounds or ligands have been identified that show the biological activity of the interest. Generally, availability of a series of compounds with high activity, with no …
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Use of Structure-And Ligand-Based Drug Design Tools for the Discovery of Small Molecule Inhibitors of Cysteine Proteases for the Treatment of Malaria and Sars Infection
… , referred as Falcipains (FPs), by the structure-based virtual screening of the focused libraries enriched in soft-electrophiles containing compounds. Twenty one diverse, non-peptidic, low micromolar hits were identified. A combined data mining and combinatorial library synthesis approach was …
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Scaffold Perception, ComPharmacophore Model Development, And Quantitative Structure-Affinity Relationships Of Sigma Site Ligands
… of the receptors themselves. Traditional ligand-based approaches have succeeded in generating many compounds with high affinity, and quite a few with selectivity for σ-1 receptors. There are few selective ligands for use as pharmacological probes for the σ-2 receptor. Much effort has gone …
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INTEGRATION OF QUANTUM-MECHANICAL AND MOLECULAR DOCKING APPROACHES IN GLOBAL METHODS FOR METABOLISM PREDICTION OF XENOBIOTICS
… with MOPAC (PM7 Hamiltonian). Here, as a ligand-based approach, both methods have been extended using stereo-electronic descriptors calculated with density functional theory (DFT) to assess whether the use of features at a higher level of theory improves the overall performance. The …
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Nondirected C(sp2)–H Activation of (Hetero-)Arenes Through Ligand-Enabled Palladium Catalysis
… of this thesis was the development of innovative ligands for Pd-catalyzed nondirected C–H activation, which enable new reactivities and transformations. The first chapter deals with the historical development of a palladium-based catalyst system consisting of two complementary ligands, which …
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Systematic Studies on the Chelating Ligand Effects of Novel Borafluoronium Ions
… characterization of borafluoronium ions via a ligand-based strategy using bidentate amine and phosphine bases as chelating agents to cationic boronium ions.The borafluoronium complexes A–C were synthesized in high yields (80%–95%) and characterized using NMR spectroscopy and single crystal …
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Development and Application of Pseudoreceptor Modeling
… model that relates descriptor properties of a ligand to the activity of that ligand compound towards a specific desired physiological response. QSAR methods are known as a ligand-based method, as they specifically use information from ligands and not protein structural data. However, a …
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Rational Design of Chemotherapeutic Agents by Quantitative Structure-Activity Relationships and Solution NMR Methods for High Resolution Protein Structure Refinement
… This will then have applications to structure-based methods of drug design, which rely upon the structure of the target enzyme and will complement the ligand-based method referred to above.
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TARGETING A CANCER-ASSOCIATED BIOMARKER WITH DIAGNOSTIC AND THERAPEUTIC RADIOACTIVITY
Our objective is to exploit a ligand-based delivery system for targeting diagnostic and therapeutic agents to cancers expressing IL13Ra2, a tumor-restricted plasma membrane receptor overexpressed in GBM and other malignancies. Based on prior work, we designed a novel IL13Ra2-Targeted Quadruple …
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Metal-ligand redox interaction in the multielectron chemistry of porphyrinogen coordination compounds
… on the redox activity ("non-innocence") of the ligand (Chapter I). Porphyrinogen complexes of spherical, redox-inert metal dications exist in three oxidation states, dianionic, neutral, and dicationic, characterized structurally by zero, one, and two direct bonds between adjacent pyrroles, …
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The synthesis and characterization of a new kind of tagged Ru-Pt bimetallic DNA binding agent
… as TAG-LA-BL-BAS (TAG = NMR active phosphine ligand, LA = light absorber, BL = bridging ligand and BAS = bioactive site). The TAG provides a NMR probe for the characterization of supramolecular complexes as well as for the future investigation of the metal complex−DNA interaction process. In …
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INTEGRATING CHEMICAL, BIOLOGICAL AND PHYLOGENETIC SPACES OF AFRICAN NATURAL PRODUCTS TO UNDERSTAND THEIR THERAPEUTIC ACTIVITY
… Magdi Hamza Baldo This research aims to utilise ligand-based target prediction to (i) understand the mechanism of action of African natural products (ANPs), (ii) help identify patterns of phylogenetic use in African traditional medicine and (iii) elucidate the mechanism of action of …
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Three-Dimensional (3D) pharmacophore-based identification of possible ATP-synthase inhibitors for mycobacterium tuberculosis (Mtb)
… can be divided into two categories; structure-based (SB) and ligand-based (LB) drug discovery. The categories are employed are based on the input data; in this study the LB method was employed as the known descriptors were found to inhibit Mtb ATP-synthase. These descriptors (ligands) were then …
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Improving ligand discovery using deep learning on three-dimensional structural data
… in drug discovery, emphasizing on structure-based 3D generative models that produce molecules based on binding pocket context for high-affinity molecule inception. In a first research chapter, I describe the application of atomistic neural network to rank conformations of molecules tested in …
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A fragment-based approach towards understanding molecular recognition of 4’-phosphopantetheine adenylyltransferase from Mycobacterium abscessus
… thesis details the application of a fragment-based approach targeting 4’-phosphopantetheine adenylyltransferase (PPAT) from Mycobacterium abscessus (Mabs). A fragment screen of the Abell laboratory 960-member library was conducted by Dr Sherine Thomas (Department of Biochemistry, University of …
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Scalable Perovskite Thin-Film Photovoltaics
In recent years lead halide based thin-film perovskites have emerged as a promising direct bandgap semiconductor for light absorption and emission applications. This is in part due to their compositional tunability and potential alloying that allows their color to be tuned from the near-IR through …
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Elucidating the Role of the α7 Nicotinic Receptor in the Etiology of Schizophrenia.
<p>The α7 subunit of the nicotinic receptor, a ligand gated ion channel with an affinity for nicotine, has long been implicated in the pathophysiology of schizophrenia due to the extremely high rate of smoking within the patient population. However, the exact role of the receptor has never fully …
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