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Showing 1 to 20 of 38 for “"Pharmacophores"”.
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Antimalarial and cysteine protease inhibitor pharmacophores as scaffolds for new antimalarial agents
The work in this thesis is threefold: (i) A new series of antiplasmodial agents were initially designed based on the β-amino alcohol bioactiphore, a subunit that is found in a number of antimalarial agents. (ii) Various thiosemicarbozones and semicarbozones were designed and synthesized as …
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Synthesis and evaluation of hybrid compounds based on antimalarial and anticancer pharmacophores
Malaria stills remains one of the leading causes of death in sub-Saharan Africa, with P. falciparum being the most virulent strain of Plasmodium. Due to the emergence of drug resistance, new antimalarial agents are needed to circumvent this. Similarly, in the treatment of cancer, there is an urgent …
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Design and Syntheses of Potential Drugs Based on GABA(A) Receptor Pharmacophores
Numerous previous studies of GABAAR ligands have suggested that GABAAR agonists must be zwitterionic and feature an intercharge separation similar to that of GABA (approx. 4.7-6.0 Ã ). We have demonstrated that monomeric, homodimeric and heterodimeric non-zwitterionic GABA amides are partial, full, …
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Assessing the acetylcholinesterase inhibitory potential of novel pharmacophores for potential treatment of Alzheimer’s disease
… for assessing a broad spectrum of effects of pharmacophores that show potential for therapeutic use at a preclinical level to reduce the high attrition rate. The aim of the study was to identify novel pharmacophores with the potential to be developed further as treatments for AD. An in-house …
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Novel Bifunctional Ligands For Neuropathic Pain: Design and Synthesis of Overlapping Pharmacophores of Opioid and Melanocortin Ligands
… and cyclic peptides based on the overlapping pharmacophores of endogenous melanocyte stimulating hormone and opioid ligands are designed through computational aided molecular modeling and synthesized. Throughout the studies the opioid pharmacophore is maintained towards the N-terminal while …
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New paradigm for drug design: Design and synthesis of novel biologically active peptides that are agonists at opioid receptors and antagonists at cholecystokinin receptors
… were designed based on the overlapping pharmacophores of opioid and CCK ligands. The CCK/opioid analogues were synthesized and evaluated for their biological activities. Several of the CCK/opioid analogues were found to simultaneously interact with opioid receptors as agonists and CCK …
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Novel pharmacophore clustering methods for protein binding site comparison
… representation afforded by 3D complex-based pharmacophores. A pharmacophore model provides a description of a binding site, consisting of a group of chemical features arranged in three-dimensional space, that can be used to represent biological activities. Two different pharmacophore …
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Methodology for the syntheses of pharmaceutically significant functional groups
… demand. Three main methods to synthesize common pharmacophores are discussed herein: the selective benzylic fluorinations of azaheterocycles via a nitrogen-fluorine halogen bond, the synthesis of sulfoxides and sulfenamides from highly reactive and unstable chloramine in continuous-flow, and …
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Computational and Pharmacological Approaches to Design Novel Allosteric Thymidylate Synthase Inhibitors
… towards TS. Based on the data two lead pharmacophores were generated. </p> <p> Collectively, the studies suggest that the stress response assay is a new resource for screening for lead allosteric molecules by high-throughput approaches. Lead pharmacophores obtained from virtual screens …
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Computer-Aided Drug Design and Discovery, Screening and Synthesis of Small Molecule Inhibitors of Nucleoside Transporters
… NBMPR analogue and dipyridamole analogue hENT1 pharmacophores were compared to each other and to a combined pharmacophore for hENT1. The dipyridamole analogue pharmacophore better predicted non-nucleoside small molecule inhibitors, and as such appears to be the better tool for aiding in the …
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Studies in the synthesis and impurity profiling of pharmacologically active benzodifurans
… significant interest in medicinal chemistry as pharmacophores and in industrial chemistry as scaffolds for organic electroluminescent devices, organic field-effect transistors, solar cell sensitizers and semiconducting polymers. The synthesis of pharmacologically active benzodifurans are complex …
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Small Molecule Modulation of the Cell Cycle: Discovery of Anticancer Compounds That Induce G1- and M-Phase Cell Cycle Arrest and Characterization of Their Modes of Action
… target of a class of triphenylmethylamide (TPMA) pharmacophores. This scaffold was pursued for its ability to induce G1 cell cycle arrest and apoptosis in melanoma cells, a cell type notoriously resistant to several common classes of chemotherapeutics. It was determined that TPMAs act via …
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Exploiting alkaloid biosynthesis in Madagascar periwinkle to obtain natural product derivatives and new biocatalysts
… Spengler reaction to form tetrahydro-p-carboline pharmacophores. I used computer modeling to propose a model for how strictosidine synthase achieves its high stereoselectivity; this model may be used to engineer a Pictet-Spenglerase that forms the alternative stereoisomer.
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Design, Synthesis and Biological Evaluation of Novel Estradiol-Triazole Analogs Targeting Epidermal Growth Factor Receptors in Colorectal Cancer
… in many disease including cancer. Additionally, pharmacophores such as 1,2,3-triazole showed potency towards many diseases including cancer. Therefore, incorporation of 1,2,3-triazole on a carrier such as estradiol could lead to novel analogs in drug discovery for treatment of cancer. A library …
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Toxicological and Pharmacological Studies on Amide Derivatives of 5-Methoxymethyl-2'-Deoxycytidine
… have lower toxicity profile, because these pharmacophores would act selectively on virus infected cells. The antiviral activity of amide derivatives of 5-Methoxymethy1-2i-deoxycytidine (MMdCyd), namely, acetyl-MMdCyd, propanoyl-MMdCyd, butanoyl-MMdCyd and hexanoyl-MMdCyd against Herpes …
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Biosynthetic engineering for the assembly of better drugs
… microbial hosts, one can readily generate pharmacophores that are more likely to bind to novel targets. Ordered combinations of known genes generate pharmacophores that are natural products in toto, whereas permutations and mutations produce molecules that possess a scaffold that is an …
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Ionic Liquids and GUMBOS for Biomedical and Sensing Applications
… and as drug delivery agents, but also as active pharmacophores. Finally, the third part of this dissertation is a report of novel ionic liquid based pH sensitive colorimetric nanosensors based on phosphonium and fluorescein. The pH dependent size changes in the nanodroplets are demonstrated and …
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Developing 1,2,3,4-tetrahydro-5H-aryl[1,4]diazepin-5-ones and Related Scaffolds as Poly-(ADP-ribosyl) Polymerase (PARP) Inhibitors and Exploring Their Targeted Polypharmacology with Kinases
… and PARP1 is known. Evaluation of PARP1 and CDK1 pharmacophores led to the development of the tetrahydro-arylazepinone (TAAP) scaffold as a potential dual PARP1/CDK1 inhibitor. We screened a handful of TAAP analogs against PARP1 in a cell-free assay that identified the low micromolar PARP1 …
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Improving Posing and Ranking of Molecular Docking
… Third, we demonstrate the utilization of pharmacophores for pose prediction by re-scoring candidate poses generated by docking algorithms. Finally, we present algorithms to improve ranking by reducing bias in scoring functions employed by docking algorithms.
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Design, Synthesis, and Antibacterial Properties of Dual-Ligand Inhibitors of Acetyl-CoA Carboxylase and Mechanism of Action for the Antibacterial Agent Moiramide B
… antibacterial activities of the two incorporated pharmacophores. Based on biochemical activities, likely reflects alteration in cell permeability or avoidance of intrinsic efflux of the tested dual-ligand molecules. The natural product moiramide B is a broad spectrum antibiotic that inhibits the …
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