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Dissertations / Theses on the topic 'Structure-activity relationships'

Author: Grafiati

Published: 4 June 2021

Last updated: 25 July 2025

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1

Stewart, Charlotte. "Structure activity relationships of bisphosphonate analogues." Thesis, University of Aberdeen, 2010. http://digitool.abdn.ac.uk:80/webclient/DeliveryManager?pid=128207.

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The nitrogen-containing bisphosphonates (NBPs) are the most widely used treatment for diseases involving excessive osteoclastic bone resorption, such as osteoporosis. The clinical efficacy of NBPs is due in large part to their affinity for bone mineral, but it has been suggested that lowering affinity may have benefits due to altered distribution and duration of action possibly allowing direct anti-tumour effects. In addition, the phosphonocarboxylate (PC) analogues inhibit prenylation more selectively through a different enzyme target, Rab geranylgeranyl transferase (RGGT), which may offer ad

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2

Shahbakhti, Hassan. "Structure/activity relationships of antitumour diazridinylquinones." Thesis, University of Salford, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.308289.

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3

McFadyen, Iain James. "Structure-activity relationships of opioid ligands." Thesis, Loughborough University, 1999. https://dspace.lboro.ac.uk/2134/33189.

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There are three different types of opioid receptor, namely mu, delta and kappa. Morphine and related clinically useful analgesics exert their actions through the mu opioid receptor. Such compounds represent a huge structural diversity, including both peptides and alkaloids. Nevertheless, there exists a common pharmacophore comprising two critical features, namely an amine nitrogen and an aromatic ring, usually with a hydroxyl substituent; the spatial relationship between them is also vital.

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4

Moore, Madeleine Henrietta. "Structure-activity relationships in Werner clathrates." Doctoral thesis, University of Cape Town, 1987. http://hdl.handle.net/11427/17038.

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Includes bibliographical references.<br>The synthesis and characterization of a series of inorganic coordination compounds which, upon crystallization, have the ability to include solvent or guest molecules spatially within the lattice are reported. The compounds have the following general formula: [NiX2B4] - where X is isothiocyanate or bromine and B is 4-ethylpyridine, 4-vinylpiridine or 3,5-dimethylpyridine; [NiX2B2]n - where X is isothiocyanate, B is 2-aminopyridine and n indicates it is a polymer; [NiX2AB2]2 - where X is isothiocyanate, B is 3-aminopyridine (two of these four ligands in t

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5

Wong, Fred Tuck Khai. "Structure-activity relationships of cardiac glycosides." Thesis, The University of Sydney, 1989. https://hdl.handle.net/2123/26271.

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It is over 200 years since William Hithering published his famous treatise on the use of the foxglove. Since that time, digitalis has been in continuous use as a therapeutic agent, and, although its efficacy has often been challenged it continues to occupy a central role in the treatment of chronic congestive heart failure. Interest in digitalis has been sustained by its therapeutic use and by the scientific interest in its mode of action. The cardiac glycosides, generally referred to by the generic name of digitalis, are unique inhibitors of the enzyme Na*, K*-ATPase. This enzyme is found

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6

Centani, Luyanda. "Structure activity and structure property relationships of antimalarial imidazopyridazines." Master's thesis, Faculty of Science, 2019. http://hdl.handle.net/11427/31315.

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Malaria is one of the most pressing human health issues. Despite being an ancient disease, it is estimated to have an annual death rate of 445 000 with out of 216 million malaria related cases in 2016. Malaria is most widespread in developing regions of the world. Forty percent of the world’s population is exposed to varying degrees of malaria. Malaria is caused by different species of the Plasmodium genus and the disease is vector-borne. The disease may be cured if diagnosed early. Most drugs that were once effective in the treatment of malaria have become ineffective due to the emergence of

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7

Price, Craig Justin. "Structure-activity relationships in olefin polymerization catalysts." [College Station, Tex. : Texas A&M University, 2007. http://hdl.handle.net/1969.1/ETD-TAMU-1678.

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8

Holmes, Victoria. "Structure activity relationships of cytochrome P450 4A1." Thesis, University of Nottingham, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.289361.

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9

Hargreaves, Martin Bernard. "Substrate structure activity relationships of cytochrome P4502E1." Thesis, University of Leicester, 1995. http://hdl.handle.net/2381/35247.

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10

Morsman, Janine M. "Structure-activity relationships (SAR) for cytochrome P4502C9." Thesis, University of Aberdeen, 1999. http://digitool.abdn.ac.uk/R?func=search-advanced-go&find_code1=WSN&request1=AAIU536139.

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In this project, an SAR approach was used to assess the putative active site interactions, using analogues of phenytoin (a co-regulated substrate), sulfaphenazole (CYP2C9-specific inhibitor) and bis-triazole antifungals (thought to exhibit less specific inhibition). <I>K</I><SUB>i</SUB> values were determined for the inhibition of tolbutamide methylhydroxylation. N2 of phenytoin is a postulated H-bond donor. Substitution (CH<SUB>3</SUB> or NH<SUB>2</SUB>), reduced inhibitory potency from 46 μM to 74 μM and 98 μM, respectively. Inhibition was competitive. Removal of a phenyl ring removed inhibi

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11

Lock, Ruth E. "Structure-activity relationships (SAR) for cytochrome P4502C19." Thesis, University of Aberdeen, 1999. http://digitool.abdn.ac.uk/R?func=search-advanced-go&find_code1=WSN&request1=AAIU535752.

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Investigation of structure-activity relationships (SAR) for cytochrome P450 isoenzymes has implications for the prediction of drug-drug interactions. To date, the majority of research relating to the structure-activity relationships for P450 isoenzymes has concentrated on CYP2D6, CYP2E1, and CYP2C9. Knowledge of the likelihood of an interaction between a new chemical entity (NCE) and CYP2C19 is also of interest due to the existence of a genetic polymorphism in this enzyme. SAR for CYP2C19 were investigated in human liver microsomes (n=3) and CYP2C19 SUPERSOMES<SUP>TM</SUP> (n=2), by determinin

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12

Howard, W. Brian. "Structure-Activity Relationships of Retinoids in Developmental Toxicology." DigitalCommons@USU, 1988. https://digitalcommons.usu.edu/etd/4042.

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The teratogenic potency of retinoid analogs was determined in Syrian hamsters and compared to the teratogenic potency of all-trans-retinoic acid (all-trans.-RA, ED50 = 10.5 mg/kg). A total of 15 analogs having variations in the cyclohexene ring were evaluated following various amounts of single oral doses on day 8 of gestation. Retinoids containing a five- or six-membered ring were as teratogenic as all-tmru.-RA, provided they had sufficient lipophilic substituents on the ring. The same pattern emerged for retinoids that had six-membered aromatic ring substitution for the natural cyclohexene r

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13

Simonsen, Shane M. "Diversity and structure-activity relationships of the cyclotides /." [St. Lucia, Qld.], 2005. http://www.library.uq.edu.au/pdfserve.php?image=thesisabs/absthe19079.pdf.

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14

Nilsson, Ulrika K. "Lysophosphatidic acid : Physiological effects and structure-activity relationships." Doctoral thesis, Linköping : Univ, 2002. http://www.ep.liu.se/diss/med/07/51/index.html.

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15

Bruce, Craig L. "Classification and interpretation in quantitative structure-activity relationships." Thesis, University of Nottingham, 2010. http://eprints.nottingham.ac.uk/11666/.

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A good QSAR model comprises several components. Predictive accuracy is paramount, but it is not the only important aspect. In addition, one should apply robust and appropriate statistical tests to the models to assess their significance or the significance of any apparent improvements. The real impact of a QSAR, however, perhaps lies in its chemical insight and interpretation, an aspect which is often overlooked. This thesis covers three main topics: a comparison of contemporary classifiers, interpretability of random forests and usage of interpretable descriptors. The selection of data mining

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16

McNeany, T. John. "Non-parametric approaches to quantitative structure-activity relationships." Thesis, University of Nottingham, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.431188.

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17

Boyd, Gary William. "Cyclopenta[a]phenanthren-17-ones : structure/activity relationships." Thesis, University of Surrey, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.334403.

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18

Jing, Pu. "Purple corn anthocyanins chemical structure, chemoprotective activity and structure/function relationships /." Columbus, Ohio : Ohio State University, 2006. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1155738398.

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19

Brink, Susanna. "Structure-activity relationships of titanocene complexes with antitumor properties." Pretoria : [s.n.], 2003. http://upetd.up.ac.za/thesis/available/etd-09052005-101713/.

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20

Fortune, Grady Thomas Jr. "Structure-activity relationships in semisynthetic pyrrolizidine alkaloid antitumor agents." Diss., Georgia Institute of Technology, 1989. http://hdl.handle.net/1853/27371.

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21

Gutsell, S. J. "Structure-activity relationships for the allergenic potential of diketones." Thesis, Swansea University, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.505579.

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Dicarbonyl compounds have been implicated in the process of skin sensitisation. It is widely accepted that the mechanism involved in this allergic reaction relies upon the reactions of these electrophilic compounds with the amino acid side chains of cellular proteins. The most likely points of reaction for dicarbonyl compounds are the side chains of the amino acids lysine and arginine. As such, model compounds were selected to mimic these nucleophilic groups. Butylamine was chosen to represent the lysine side chain. A series of mono- and di-alkylguanidine compounds were synthesised and their r

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22

Otara, Claire Bochaberi. "Structure-activity relationships and solution conformation of SALMFamide neuropeptides." Thesis, Queen Mary, University of London, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.582574.

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The SALMFamides SI (GFNSALMFamide) and S2 (SGPYSFNSGLTFamide) are neuropeptides that act as muscle relaxants in the starfish, with S2 ten times more potent than S 1. The aim of this study was to investigate the structural basis for this difference in potency. Synthetic analogues of SI and S2 were synthesized with the N-terminal SGPY sequence of S2 removed from S2 (SS2) and added to SI (LS 1) or with the penultimate amino-acid residues exchanged between SI and S2, SI (T) and S2(M). Analysis of the effects of SI, S2, LS 1, SS2, SI (T) and S2(M) on starfish cardiac stomach and tube preparations i

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23

Berrin, Jean-Guy. "Structure activity relationships of a human cytosolic beta-glucosidase." Thesis, University of East Anglia, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.268546.

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24

Fitzsimmons, Sara Ann. "Enzymology and structure-activity relationships of quinoxaline bioreductive cytotoxins." Thesis, University of Glasgow, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.295320.

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25

Place, G. A. "Structure-activity relationships of inhibitors of intracellular protein catabolism." Thesis, University of Liverpool, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.383450.

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26

Pies, Tanja. "9-substituted paullones synthesis and analysis of structure activity relationships /." [S.l. : s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=968952399.

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27

Betancor, Fernández Alejandro José. "Biological properties of micronutrients: antioxidant capacity and structure activity relationships." [S.l.] : [s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=970026293.

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28

Andersson, Patrik. "Physico-chemical characteristics and quantitative structure-activity relationships of PCBs." Doctoral thesis, Umeå University, Chemistry, 2000. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-17.

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<p>The polychlorinated biphenyls (PCBs) comprise a group of 209 congeners varying in the number of chlorine atoms and substitution patterns. These compounds tend to be biomagnified in foodwebs and have been shown to induce an array of effects in exposed organisms. The structural characteristics of the PCBs influence their potency as well as mechanism of action. In order to assess the biological potency of these compounds a multi-step quantitative structure-activity relationship (QSAR) procedure was used in the project described in this thesis.</p><p>The ultraviolet absorption (UV) spectra were

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29

Zembower, David Ewing. "The synthesis and structure-activity relationships of biologically active anthraquinones." Diss., Georgia Institute of Technology, 1990. http://hdl.handle.net/1853/26250.

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30

De, Cecco Martin. "Biophysical studies to elucidate structure-activity relationships in β-defensins". Thesis, University of Edinburgh, 2011. http://hdl.handle.net/1842/4931.

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β-defensins are a class of mammalian defence peptides with therapeutic potential because of their ability to kill bacteria and attract host immune cells. In order to realise this potential, it is necessary to understand how the functions of these peptides are related to their structures. This thesis presents biophysical analysis of β- defensins and related peptides in conjunction with biological assays. These studies provide new insights into the structure-activity relationships of β-defensins. Ion mobility-mass spectrometry (IM-MS) is used throughout this thesis to probe the tertiary structur

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31

Mistry, Shailesh Natvarbhai. "Structure activity relationships of novel and selective beta1-adrenoreceptor ligands." Thesis, University of Nottingham, 2009. http://eprints.nottingham.ac.uk/28448/.

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Of the numerous l3-blockers clinically available to treat conditions such as angina pectoris, hypertension and heart failure, none possess antagonist activity specific to the beta1-adrenoceptor. Those described as 'cardioselective', such as nebivolol and bisoprolol, generally show less than 50-fold beta1/beta2-selectivity, which can be lost at higher doses. Others, such as propranolol and sotalol are actually more beta2-selective. Overall, a degree of concomitant beta2-adrenoceptor blockade (risking compromised respiratory function and loss of peripheral vasodilatation) by current therapeutic

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32

Godavarti, Ranganathan S. "Protein engineering of Heparinase I : elucidation of structure-activity relationships." Thesis, Massachusetts Institute of Technology, 1996. http://hdl.handle.net/1721.1/40208.

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33

Kunz, Kenneth Robert. "Structure-activity relationships for mitomycin C and mitomycin A analogues." Diss., The University of Arizona, 1996. http://hdl.handle.net/10150/187488.

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A set of 30 mitomycin C and mitomycin A analogues, including 5 new compounds, was screened against 3 different solid human tumor cell lines using the MTT tetrazolium dye assay. A statistically significant correlation among antitumor activity, quinone reduction potential (E½) and the logarithm of the partition coefficient (log P) was obtained, with the most easily reduced and the most lipophilic compounds being the most potent. When these analogues were separated into mitomycin C and mitomycin A subsets, the former gave a correlation only with E½, whereas the latter (which differ little in thei

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34

Cronin, Mark T. D. "Quantitative structure-activity relationships of comparative toxicity to aquatic organisms." Thesis, Liverpool John Moores University, 1990. http://researchonline.ljmu.ac.uk/4989/.

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Quantitative Structure-Activity relationship (QSAR) attempt statistically to relate the physico-chemical properties of a molecule to its biological activity. A QSAR analysis was performed on the toxicities of up to 75 organic chemicals to two aquatic species, Photobacterium phospherum (known as the Microtox test), and the fathead minnow. To model the toxicities 49 physico-chemical and structural parameters were produced including measures of hydrophobicity, molecular size and electronic effects from techniques such as computational chemistry and the use of molecular connectivity indices. These

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35

Gooch, Carolyn A. "Quantitative structure-activity relationships : a biophysical, chemical and calorimetric study." Thesis, Royal Holloway, University of London, 1988. http://repository.royalholloway.ac.uk/items/26719d55-b208-4995-bef0-92e4f0f80c0e/1/.

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Quantitative structure-activity relationships (QSAR) rationalize interrelation between molecular structure and biological response in terms of either physicochemical parameters, as in linear free energy relationships (LFER), or via purely empirical parameters, as is the case for De Novo schemes. In LFER the leading process is often the partitioning of a compound between two solvent phases, taken to represent the transfer of a drug molecule across a biological membrane. This study has investigated the partitioning behaviour of three series of hydroxybenzoate esters, viz. o-, m- and predominantl

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36

Yang, Emma. "Chemical, metabolic and structure-activity relationships to probe abacavir toxicity." Thesis, University of Liverpool, 2014. http://livrepository.liverpool.ac.uk/2008286/.

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Adverse drug reactions (ADRs) are responsible for an increasing number of hospitalised patients, with the large majority of these ADRs classed as either type A or type B. Drug hypersensitivity reactions fall within the type B category and one such drug responsible for this form of ADR is abacavir (ABC). ABC, a nucleoside reverse transcriptase inhibitor, is used to treat the HIV-1 virus. It is responsible for a potentially life-threatening type IV hypersensitivity reaction which occurs in patients bearing the HLA-B*57:01 allele. Although many mechanisms have been proposed, it was the objective

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37

Pritchard, Iain David. "PYY(3-36) analogues : structure-activity relationships in energy homeostasis." Thesis, Imperial College London, 2012. http://hdl.handle.net/10044/1/9243.

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The developed world is currently in the grip of an obesity epidemic. As a result, there is much ongoing research into the development of an effective anti-obesity agent. Peptide YY (PYY) is a 36 amino acid gastro-intestinal hormone released post-prandially by L-cells in the gastro-intestinal tract in proportion to the calorie content of a meal. The predominant form of the hormone found in circulation is the truncated PYY(3-36). Administration of PYY(3-36) at physiological doses to humans has been shown to reduce food intake. However, due to enzymatic degradation these effects are short lived,

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38

Bourin, Marie-Claude. "Thrombomodulin: a novel proteoglycan : studies on structure-function relationships /." Uppsala : Sveriges lantbruksuniv, 1990. http://epsilon.slu.se/avh/1990/91-576-4149-8.gif.

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39

Hutchinson, Francis. "Structure and energetics of trivalent metal halides." Thesis, University of Oxford, 1999. http://ora.ox.ac.uk/objects/uuid:0fdaf43d-0414-491c-a3dc-04414b84a164.

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Metal trihalide (MX<sub>3</sub>) systems represent a stern challenge in terms of constructing transferable potential models. Starting from a previously published set of potentials, 'extended' ionic models are developed which, at the outset, include only anion polarization. Deficiencies in these models, particularly for smaller (highly polarizing) cations, are shown to be significant. For example, crystal structures different to those observed experimentally are adopted. The potentials are improved upon by reference to ab initio information available for alkali halides with the 'constraint' tha

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40

Hattotuwagama, Channa Karunadasa. "Computational studies of sweet-tasting molecules." Thesis, University of Reading, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.270841.

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41

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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42

Meyers, Ross Owen. "Anticancer Structure-Activity Relationships of Semi-Synthetic Analogs of Nordihydroguaiaretic Acid." Diss., Tucson, Arizona : University of Arizona, 2005. http://etd.library.arizona.edu/etd/GetFileServlet?file=file:///data1/pdf/etd/azu%5Fetd%5F1086%5F1%5Fm.pdf&type=application/pdf.

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43

Marchetti, Francesco. "Structure-activity relationships for alkoxypirimidine inhibitors of cyclin-dependent kinases (CDK’s)." Thesis, University of Newcastle Upon Tyne, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.556141.

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Cyclin-dependent kinases (CDKs) are a family of serine/threonine protein kinases that play a fundamental role in the regulation of eukaryotic cell-cycle progression, particularly at cell- cycle checkpoints. Cell-cycle alterations result in a loss of checkpoint function, which correlates with increased or aberrant CDK activity in human tumours. CDK inhibitors are therefore recognised to have potential therapeutic effects in the treatment of cancer and other proliferative diseases. This research project centres on the medicinal chemistry of a new class of CDK inhibitors, based on the 2,6-diamino

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44

Cheuka, Peter Mubanga. "Antimalarial imidazopyridazines and aminopyrazines: synthesis, physicochemical optimization and structure-activity relationships." Doctoral thesis, Faculty of Science, 2018. http://hdl.handle.net/11427/29985.

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According to the World Health Organization (WHO) world malaria report released in 2017, about 445,000 malaria deaths were recorded in 2016, a similar mortality as that recorded in the preceding year (446,000 deaths in 2015). Once effective and cheap drugs such as chloroquine and sulfadoxine-pyrimethamine have suffered widespread drug resistance. Additionally, despite the remarkable effectiveness of the currently recommended first line treatment, the artemisinin combination therapies (ACTs), resistance to artemisinin and the partner drugs is beginning to emerge in South East Asia. Furthermore,

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45

Loedolff, Michiel Christiaan. "Synthesis and structure-activity relationships of ring D alkyl 19-norsteroids." Doctoral thesis, University of Cape Town, 1996. http://hdl.handle.net/11427/18380.

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Studies have been conducted in synthesising ring D alkyl 19- norsteroids. The aim was to investigate methods for the stereoselective introduction of alkyl groups at C(14) and C(15), for eventual conversion of the intermediates into 14- and 15-alkyl analogues of estradiol hormones. In the first phase of this investigation, 17β-tert-butyldimethylsilyloxyestra-1,3,5(10),14-tetraen-l6-one was synthesised as starting material for alkylation experiments. Estrone 3-methyl ether was converted into the derived 17β-hydroxy 16-ketone by standard methods. This conversion involved the introduction of a 16α

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46

Jardine, Mogamad Anwar. "Synthesis and structure activity relationships of ring D modified steroidal hormones." Doctoral thesis, University of Cape Town, 1995. http://hdl.handle.net/11427/17900.

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Includes bibliographical references.<br>The synthesis of steroidal 14α,16-methano, 14α,17-methano-, 14α,17-ethano- and 14α,17-propano estradiol analogues as well as 14α-alkyl and 14α-functionalised-alkyl estradiol analogues was investigated. Furthermore, the synthesis of 17β-hydroxy-17α, 14-(epoxymethano)androst-4-en-3-one was undertaken and acid-mediated rearrangement of the 14,17-etheno bridged testosterone analogue gave the 14,16-ethano analogue of androst-4-en-3,17-dione. Established ring D cycloaddition and oxidative cleavage methodology gave ring D 14α-formyl and 14α, 17α-diformyl compou

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47

Rao, Paluri Sai Shantanu. "Structure-activity relationships for a series of M5 muscarinic receptor modulators." University of Toledo Health Science Campus / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=mco1321650900.

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48

Ruark, Christopher Daniel. "Quantitative Structure-Activity Relationships for Organophosphates Binding to Trypsin and Chymotrypsin." Wright State University / OhioLINK, 2010. http://rave.ohiolink.edu/etdc/view?acc_num=wright1278010674.

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49

Batchellor, Adam. "STRUCTURE-ACTIVITY RELATIONSHIPS IN NI-FE (OXY)HYDROXIDE OXYGEN EVOLUTION ELECTROCATALYSTS." Thesis, University of Oregon, 2017. http://hdl.handle.net/1794/22268.

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The oxygen evolution reaction (OER) is kinetically slow and hence a significant efficiency loss in electricity-driven water electrolysis. Understanding the relationships between architecture, composition, and activity in high-performing catalyst systems are critical for the development of better catalysts. This dissertation discusses areas both fundamental and applied that seek to better understand how to accurately measure catalyst activity as well as ways to design higher performing catalysts. Chapter I introduces the work that has been done in the field to date. Chapter II compares

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50

Ptchelintsev, Dmitri Stanislav. "Structure-activity relationship studies in chemoreception, toxicology and medicinal chemistry." Case Western Reserve University School of Graduate Studies / OhioLINK, 1993. http://rave.ohiolink.edu/etdc/view?acc_num=case1060866168.

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