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Dissertations / Theses on the topic 'SAR (Structure activity relationship)'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

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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2

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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3

Skytte, Dorthe. "Antimalarial norneolignans, synthesis and SAR & synthesis of beta-lactams /." Cph. : Danish University of Pharmaceutical Sciences, Department of Medicinal Chemistry, 2005. http://www.dfuni.dk/index.php/Dorthe_Mondrup_Skytte/2238/0/.

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4

Kayastha, Shilva. "New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF042/document.

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Cette thèse est dédiée à l’analyse systématique de l’espace chimique, et des relations structure-activité (SAR) en particulier. L’ouvrage présente des nouveaux protocoles d’analyse combinant des méthodes classiques et originales, dans le but d’analyser les SAR à l’échelle globale ainsi que locale. L’analyse globale des espaces chimiques repose sur la recherche des motifs structuraux privilégiés par cartographie topographique générative (GTM), ainsi que par analyse classique des « châssis » moléculaires. La cartographie a été ensuite couplée avec l’analyse de réseaux chimiques (CSN), permettant

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5

FIORINI, Stella. "Primi studi SAR (structure activity relationship) del Neuropeptide S. Modifiche chimiche per migliorare la farmacocinetica della Nocicettina." Doctoral thesis, Università degli studi di Ferrara, 2009. http://hdl.handle.net/11392/2388726.

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Neuropeptide S (NPS) is the last endogenous peptide identified via the reverse pharmacology approach. The human form of NPS is a 20 residue peptide of the following primary sequence, SFRNGVGTGMKKTSFQRAKS, which is highly conserved among species. After its pairing with NPS, the previously orphan G-protein coupled receptor (GPCR) GPR154 was named the NPS receptor and abbreviated as NPSR. NPSR shows low homology to other members of the GPCR family. Cells stably expressing NPSR display a transient increase in the initial Ca2+ concentration levels in response to nanomole concentrations of NP

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6

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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7

Sköld, Christian. "Computational Modeling of the AT2 Receptor and AT2 Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models." Doctoral thesis, Uppsala universitet, Avdelningen för organisk farmaceutisk kemi, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7823.

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Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). An equally important objective was to gain an understanding of the requirements for ligand binding to the Ang II receptors, with a focus on interactions with the AT2 receptor. The bioactive conformation of a peptide can provide important guidance in peptidomi

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8

Stenberg, Mia. "In silico tools in risk assessment : of industrial chemicals in general and non-dioxin-like PCBs in particular." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-50609.

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Industrial chemicals in European Union produced or imported in volumes above 1 tonne annually, necessitate a registration within REACH. A common problem, concerning these chemicals, is deficient information and lack of data for assessing the hazards posed to human health and the environment. Animal studies for the type of toxicological information needed are both expensive and time consuming, and to that an ethical aspect is added. Alternative methods to animal testing are thereby requested. REACH have called for an increased use of in silico tools for non-testing data as structure-activity re

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9

Sköld, Christian. "Computational Modeling of the AT₂ Receptor and AT₂ Receptor Ligands : Investigating Ligand Binding, Structure–Activity Relationships, and Receptor-Bound Models." Doctoral thesis, Uppsala University, Organic Pharmaceutical Chemistry, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7823.

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<p>Rational conversion of biologically active peptides to nonpeptide compounds with retained activity is an appealing approach in drug development. One important objective of the work presented in this thesis was to use computational modeling to aid in such a conversion of the peptide angiotensin II (Ang II, Asp-Arg-Val-Tyr-Ile-His-Pro-Phe). An equally important objective was to gain an understanding of the requirements for ligand binding to the Ang II receptors, with a focus on interactions with the AT<sub>2</sub> receptor.</p><p>The bioactive conformation of a peptide can provide important g

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10

Fidalgo, Lopez Javier. "Design, synthesis and biological evaluation of TG2 transglutaminase inhibitors." Thesis, Lyon, 2016. http://www.theses.fr/2016LYSE1190/document.

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La transglutaminase tissulaire (TG2) est une enzyme de la famille des transglutaminases (EC 2.3.2.13) qui est exprimée de manière ubiquitaire chez les mammifères. Cette enzyme catalyse la formation d'une liaison amide intra- ou intermoléculaire entre un résidu glutamine et un résidu lysine. Ce processus biologique conduit à la modification post-traductionnelle des protéines. Un nombre croissant de publications associe la surexpression de cette enzyme et la déréglementation de son activité, avec un certain nombre de pathologiques humaines telles que les maladies neurodégénératives (maladie d’Al

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11

Raminelli, Cristiano. "Estudo da relação quantitativa entre a estrutura química e atividade citotóxica de séries de derivados de bases de Mannich." Universidade de São Paulo, 2001. http://www.teses.usp.br/teses/disponiveis/46/46135/tde-27032019-103221/.

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Bases de Mannich têm sido sintetizadas como pró-fármacos de cetonas α,β-insaturadas, 22, 20 sendo estas importantes no tratamento do câncer. 20 Assim, toma-se de interesse o desenvolvimento de estudos de QSAR envolvendo bases de Mannich com propriedades citotóxicas e/ou anticâncer, contribuindo-se, para o entendimento da(s) interação(ões) destes compostos (agentes alquilantes) no sistema biológico. 40, 5, 36, 53 Neste trabalho, destinado a dissertação de mestrado, foram preparadas e purificadas por métodos triviais descritos na literatura 8 47 duas séries de derivados de bases de Man

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12

Wagner, Jessica Michelle. "Investigation of a novel small molecule TRAIL inducer, ONC201: pre-clinical anti-cancer efficacy, anti-metastasis effects, tumor immunity; and the structure-activity relationships (SAR) and mechanism of action of potential analogues." Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/499420.

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Cancer Biology & Genetics<br>Ph.D.<br>ONC201 is a novel compound that upregulates endogenous TNF-Related Apoptosis-Inducing Ligand (TRAIL), in tumor and normal cells, restoring autocrine and paracrine anti-tumor activity within tumor cells, and upregulates the DR5 gene by activating the integrated stress response, inducing eIF2-alpha-dependent ATF4 and CHOP [1-3]. ONC201 also demonstrates potent anti-tumor effects on colorectal cancers [4, 5]. ONC201 presented a promising oral bioavailability, wide distribution throughout the body, and ability to cross the blood-brain barrier. Further, the uni

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13

Aitken, Steven Geoffrey. "Design, synthesis and testing of β-strand mimics as protease inhibitors". Thesis, University of Canterbury. Chemistry, 2006. http://hdl.handle.net/10092/1984.

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Chapter 1 gives background information on proteases and discusses the concept of protease inhibition as a therapeutic strategy for humans. It introduces the key concept that conformation defines biological activity. It also outlines how proteases almost universally bind their substrate/inhibitors in an extended β-strand conformation. The use of calpain as a prototype protease for the testing of β-strand mimics synthesised later in the thesis is also discussed. Chapter 2 describes how molecular modeling was used to rationalise the structure based activity relationships (SAR) of known calpain in

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14

Rasolofonjatovo, Evelia. "Conception, synthèse et évaluation biologique d’ analogues contraints de l’isocombrétastatine a-4 à visée antitumorale." Thesis, Paris 11, 2011. http://www.theses.fr/2011PA114852.

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Les résistances aux traitements actuels contre le cancer imposent de trouver de nouvelles cibles thérapeutiques. Une de ces cibles est le réseau vasculaire assurant un apport suffisant en nutriments et en oxygène à la tumeur, et permettant l’apparition de métastases. Détruire la vascularisation de la tumeur par l’utilisation d’agents antivasculaires (VDA)revient à l’asphyxier et à l’affamer, inhibant ainsi la prolifération des cellules tumorales et empêchant le processus métastatique. L’objectif de ce travail de thèse a été d’étudier des analogues contraints de l’isocombrétastatine A-4 (isoCA-

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15

Just, Baringo Xavier. "Thiopeptides: Synthesis and Structure-Activity Relationship Studies." Doctoral thesis, Universitat de Barcelona, 2013. http://hdl.handle.net/10803/128268.

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The present doctoral thesis has been devoted to the development of a new synthetic strategy to obtain a new member of the thiopeptide, or thiazolyl peptide, family of antibiotics. This new member, baringolin, was isolated and characterized by the Spanish pharmaceutical company Instituto Biomar S.A. Although a structure was proposed, no stereochemical information was provided. Thus, this thesis has several objectives; first, a novel modular and straightforward strategy must be developed to achieve its total synthesis, but also to facilitate the preparation of analogues. The achievement of the t

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16

Tomita, Kenji. "Structure-activity Relationship Study on GPR54 Agonists." 京都大学 (Kyoto University), 2009. http://hdl.handle.net/2433/124039.

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17

Dale, Clare Louise. "Fluorescent Aâ‚-adenosine agonists : a structure activity relationship." Thesis, University of Nottingham, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.440124.

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18

Gabrielli, William Fullard. "Structure activity relationship studies of ochratoxin A analogues." Thesis, Stellenbosch : Stellenbosch University, 2002. http://hdl.handle.net/10019.1/53070.

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Thesis (MSc)--Stellenbosch University, 2002.<br>ENGLISH ABSTRACT: Mycotoxins have assumed worldwide importance due to the ubiquitous occurrence of toxigenic fungi, their infestation of plant-based foods and feeds and the subsequent economical and health impact it because of their contamination of commercial products. Ochratoxin A (OA) is a nephrotoxic mycotoxin produced by isolates of Aspergillus ochraceus and Penicillium verrucosum and occurs frequently in nature. The major target for toxicity of OA in mammalian species is the kidneys and it has been the major cause of Danish Porcine N

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19

Li, Ju-Yun. "Quantitative structure-activity relationship studies in medicinal chemistry." Case Western Reserve University School of Graduate Studies / OhioLINK, 1995. http://rave.ohiolink.edu/etdc/view?acc_num=case1062596938.

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20

Oosting, Peter. "Bicyclic Tramadol analogues : towards a structure-activity relationship." Bordeaux 1, 2007. http://www.theses.fr/2007BOR13413.

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Le traitement de la douleur est un domaine d'importance croissante dans la médecine. Pour les douleurs sévères, les opiacés restent parmi les médicaments les plus utilisés, mais ils présent cependant des effets secondaires sérieux, c'est pourquoi les chercheurs continuent à développer de nouveaux analgésiques. Le Tramadol, un opiacé partiel avec un mécanisme particulier, n'induit pas les effets secondaires associés avec la plupart des opiacés. Il a été utilisé durant des années pour le traitement des douleurs modérées et sévères. Cette thèse décrit la synthèse de composés dérivés du Tramadol,

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21

Musa, Muftah Miloud A. "Structure activity relationship studies of new ethylene antagonists." Thesis, Curtin University, 2016. http://hdl.handle.net/20.500.11937/77805.

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Ethylene antagonists provide one of the most effective methods to reduce postharvest losses of horticulture produce. The understanding of the mode of action of 1-methylcyclopropene led to the discovery of a new class of ethylene antagonist. Cycloproparenes, benzocyclopropene and 1H-naphtho[b]cyclopropene were prepared and showed excellent inhibition of the effect of ethylene on some fruits and waxflowers.

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22

Fontaine, Jean Gonzague. "Inhibition of HSP90 with pochoximes : structure-activity relationship and structure-based insights." Strasbourg, 2010. http://www.theses.fr/2010STRA6030.

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Les protéines de choc thermique sont essentielles au maintien de l’activité cellulaire, par leur implication dans la stabilisation de leurs protéines clientes. En raison de ce rôle clef, elles sont directement impliquées dans de nombreuses affections comme le cancer, le diabète et les processus inflammatoires. L’identification de plusieurs inhibiteurs de la protéine de choc thermique de 90kDa (HSP90), par un mode d’action unique (inhibition de la poche ATPase) permis le développement d’une nouvelle classe d’anticancéreux. La geldanamycin et le radicicol, deux composés naturels ont Eté instrume

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23

Malet, Nicolas. "Structure-activity relationship and biosynthesis of the methylenomycin furans." Thesis, University of Warwick, 2012. http://wrap.warwick.ac.uk/54119/.

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Today, more than 70 % of clinically-used antibiotics are produced by Streptomyces species. However, it is estimated that only 1 % of secondary metabolites produced by these bacteria have been discovered to date. Chemical communication in bacteria is defined as producing and responding to signalling molecules, which govern physiological processes, including antibiotic production and morphological differentiation. By understanding the signalling mechanisms of such molecules, new bioactive metabolites, of value to society, can be discovered. Examples of well characterized signalling molecules inc

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24

Dimayuga, Mario Arnulfo De Leon. "Structure-activity relationship studies of biological activities of chemicals." Case Western Reserve University School of Graduate Studies / OhioLINK, 1991. http://rave.ohiolink.edu/etdc/view?acc_num=case1055532031.

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25

Reddy, Badinehal Asrith. "COMMERCIALIZATION OF A QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP TOOL - SARCHITECT." Case Western Reserve University School of Graduate Studies / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=case1295637833.

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26

FAN, WEIGUO. "USING MOLECULAR SIMILARITY ANALYSIS FOR STRUCTURE-ACTIVITY RELATIONSHIP STUDIES." Kent State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=kent1353964351.

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27

Longworth, Mitchell Francis. "Structure Activity Relationship Study of Cannabinoid Receptor 1 Ligands." Thesis, The University of Sydney, 2017. http://hdl.handle.net/2123/18242.

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This thesis describes the design, synthesis and pharmacological evaluation of a library of CB1 orthosteric and allosteric ligands. Synthetic cannabinoids (SCs) have emerged in the public domain as a ‘legal’ alternative to cannabis. These drugs are based on experimental cannabinoid 1 receptor (CB1) agonists that were investigated as potential treatments for neuropathic pain. As these compounds have not gone through any formal human testing, they have been associated with an array unpredictable, and often serious, adverse effects. The initial focus of this work was to synthesise recent high con

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28

Gupta-Ostermann, Disha [Verfasser]. "Computational Methods for Structure-Activity Relationship Analysis and Activity Prediction / Disha Gupta-Ostermann." Bonn : Universitäts- und Landesbibliothek Bonn, 2015. http://d-nb.info/1080561277/34.

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29

Congdon, Molly D. "Structure Activity Relationship Studies on Isoform Selective Sphingosine Kinase Inhibitors." Diss., Virginia Tech, 2016. http://hdl.handle.net/10919/82129.

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A variety of diseases including Alzheimer's disease, asthma, cancer, fibrosis, multiple sclerosis, and sickle cell disease have been associated with elevated levels of sphingosine-1-phosphate (S1P). S1P, a pleiotropic lipid mediator involved in a broad range of cellular processes, is synthesized solely by the phosphorylation of sphingosine (Sph) and is catalyzed by the two isoforms of sphingosine kinase (SphK1 and SphK2). Therefore, SphKs are a potential therapeutic target; however, the physiological role of SphK2 is still emerging. In order to determine the role of SphK2 in vivo, more potent

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30

Akester, Jessica Nicole. "Synthesis, structure-activity relationship and solubility profiling of antimycobacterial aminoquinazolinones." Master's thesis, University of Cape Town, 2017. http://hdl.handle.net/11427/24998.

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Tuberculosis (TB) is a communicable disease caused by an infectious bacterial pathogen called Mycobacterium tuberculosis (Mtb), which is acquired through the inhalation of bacilli-containing droplets. With the emergence of resistant strains (multidrug-resistant TB (MDR-TB), extensively drug-resistant TB (XDR-TB) and totally drug-resistant TB (TDR-TB)), co-infection with human immunodeficiency virus (HIV), the existence of latent TB infection (LTBI) and the extensive treatment regimen resulting in poor patient compliance, there is therefore a need to develop novel antimycobacterial agents to ad

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31

Srivastava, Sanjay. "Structure-activity relationship studies in medicinal chemistry and drug design." Case Western Reserve University School of Graduate Studies / OhioLINK, 1992. http://rave.ohiolink.edu/etdc/view?acc_num=case1056054628.

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32

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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33

Ling, Chen. "Structure-Activity Relationship of Hydroxyapatite-binding Peptides for Biomimetic Mineralization." University of Akron / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=akron1461849773.

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34

Davies, Rachel A. "Structure-Activity Relationship Studies of Synthetic Cathinones and Related Agents." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/5953.

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Synthetic cathinones and related agents represent an international drug abuse problem, and at the same time an important class of clinically useful compounds. Structure-activity relationship studies are needed to elucidate molecular features underlying the pharmacology of these agents. Illicit methcathinone (i.e., MCAT), the prototype of the synthetic cathinone class, exists as a racemic mixture. Though the differences in potency and target selectivity between the positional and optical isomers of synthetic cathinones and related agents have been demonstrated to have important implications for

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35

Bagchi, Bhaskar. "Quantum chemical calculation and structure activity relationship of bioactive terpenoids." Thesis, University of North Bengal, 2016. http://ir.nbu.ac.in/handle/123456789/2762.

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36

Childress, Elizabeth Saunders. "Structure-Activity Relationship Studies of Sphingosine Kinase Inhibitors and Mitochondrial Uncouplers." Diss., Virginia Tech, 2017. http://hdl.handle.net/10919/86662.

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Sphingosine 1-phosphate (S1P) is a cellular signaling molecule that has been implicated in a variety of diseases including cancer, fibrosis, Alzheimer's, and sickle cell disease. It is formed from the phosphorylation of sphingosine (Sph) by sphingosine kinase (SphK) and SphK exists as two isoforms-"SphK1 and SphK2, which differ with respect to their cellular activity and localization. As the key mediators in the synthesis of S1P, SphKs have attracted attention as viable targets for pharmaceutical inhibition. To validate their potential as therapeutic targets, we aimed to develop potent, select

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37

Biwi, James Tapiwa. "A Structure-Activity Relationship Study of Dihydroajoenes as Anti-Cancer Agents." Master's thesis, University of Cape Town, 2014. http://hdl.handle.net/11427/12826.

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Includes bibliographical references.<br>Ajoene (( E-/Z )-4,5,9-trithiadodeca-1,6,11-triene-9-oxide), a constituent of garlic is known to possess in vitro and in vivo anticancer activity based on the presence of a vinyl disulfide as its pharmacophore. This thesis reports on the synthesis of dihydroajoenes, a novel set of ajoene analogues, containing a saturated double bond, in which the intention was to study the influence of removing the double bond on biological activity and metabolic stability, since ajoenes are unstable in blood. A divergent synthetic route to 6 new dihydroajoene analogues

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Morisse, Clément. "The structure/activity relationship of nitrobenzene hydrogenation over Pd/alumina catalysts." Thesis, University of Glasgow, 2015. http://theses.gla.ac.uk/6384/.

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The hydrogenation of nitrobenzene to form aniline is a large-scale industrial process performed using a variety of heterogeneous catalysts. One variant of the process involves the application of alumina-supported Pd catalysts. Although several 0.3 wt% Pd/alumina formulations exhibit high aniline selectivity (ca. 98%), different grades of these catalysts favour different impurities. It is observed that the impurities arise from different reaction pathways depending on the provenance of the catalyst. In order to investigate whether the origins of impurity formation are connected to catalyst stru

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39

Yadav, Barkha J. "UNDERSTANDING STRUCTURE-ACTIVITY RELATIONSHIP OF SYNTHETIC CATHINONES (BATH SALTS) UTILIZING METHYLPHENIDATE." VCU Scholars Compass, 2019. https://scholarscompass.vcu.edu/etd/5955.

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Synthetic cathinones are stimulant drugs of abuse that act at monoamine transporters e.g. the dopamine transporter (DAT) as releasing agents or as reuptake inhibitors. More than >150 new synthetic cathinones have emerged on the clandestine market and have attracted considerable attention from the medical and law enforcement communities. threo-Methylphenidate (tMP) is an FDA approved drug for the treatment of ADHD and narcolepsy, which also acts as a DAT reuptake inhibitor and is widely abused. tMP and synthetic cathinones share some structural similarities and extensive structure-activity rela

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40

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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41

Nahas, Roger I. "Synthesis and structure-activity relationship of a series of sigma receptor ligands." Diss., Columbia, Mo. : University of Missouri-Columbia, 2007. http://hdl.handle.net/10355/4840.

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Thesis (Ph. D.)--University of Missouri-Columbia, 2007.<br>The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file (viewed on February 26, 2008) Vita. Includes bibliographical references.

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42

Ren, Xin. "Quantitative structure-activity relationship based virtual screening for novel androgen receptor antagonists." Thesis, University of British Columbia, 2012. http://hdl.handle.net/2429/43293.

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Androgen receptor (AR) plays a critical role in prostate cancer development and progression. All current therapeutic AR inhibitors modulate the receptor via direct binding to its Hormone Binding Site (HBS). Despite the identification of other small molecule binding areas on the AR surface including Activation Function 2 (AF2), binding function 3 (BF3), and N-terminal domain (NTD), HBS continues to be the major target site for AR antagonists (even though this site is prone to resistant mutations). Thus, there is a high need for the identification and development of novel antagonists targeting H

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43

Čapkauskaitė, Edita. "Synthesis of carbonic anhydrase inhibitors and analysis of their structure - activity relationship." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2012. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2012~D_20121211_095540-78760.

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The aim of this work was formulated - the synthesis of potent human carbonic anhydrase inhibitors, and their structure - activity study. The synthesized 136 new compounds were subjected to the studies of their inhibitory activity towards CA I, II, VII, XII and XIII (VU IBT). An efficient method for N-and S-alkylation of heterocyclic compounds (benzimidazole), S-alkylation of heterocyclic and aromatic compounds (imidazole, benzothiazole, benzimidazothiadiazole, pyrimidine, benzenethiol) with 3 - and 4 - (bromoacetyl)benzenesulfonamides and 4 - and 5 - (bromoacetyl)-2-chlorobenzenesulfonamides h

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Iyer, Preeti Ramesh [Verfasser]. "Multi-faceted Structure-Activity Relationship Analysis Using Graphical Representations / Preeti Ramesh Iyer." Bonn : Universitäts- und Landesbibliothek Bonn, 2014. http://d-nb.info/1048091465/34.

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Prince, Maureen J. "Structure activity relationship studies of inhibitors of industrially and medicinally important enzymes." Thesis, University of Canterbury. Chemistry, 1999. http://hdl.handle.net/10092/6673.

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This thesis presents the results of structure-activity relationship (SAR) studies on inhibitors of two important enzymes: alpha-amylase and steroid 5α-reductase. Ascorbic acid, a reported inhibitor of alpha-amylase, has been investigated to determine which of its structural features are necessary for its inhibitory action. These studies have involved the synthesis of thirteen derivatives of L-ascorbic acid and three derivatives of D-isoascorbic acid, incorporating systematic modifications of the functional groups present in both molecules. We have found that the ene-diol moiety in ascorbic ac

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Smith, Mark David. "A quantitative structure-activity relationship (QSAR) study of the Ames mutagenicity assay." Thesis, University of Portsmouth, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.343333.

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In-vitro mutagenicity assays have traditionally been used for first line identification of potential genotoxic hazard, purporting to chemical carcinogenesis and heritable genetic damage. The recent advances m combinatorial chemistry and high throughput screening technologies have led to a massive explosion in numbers of possible therapeutic candidates being produced at the early stages of drug discovery. This rapid increase in the number of chemicals to be classified results in a greater need for to acquire alternative methods for the prediction of toxicity. Quantitative StructureActivity Rela

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Morris, Emily A. "Structure-activity relationship studies and biological evaluation of selective sphingosine kinase inhibitors." Thesis, Virginia Tech, 2015. http://hdl.handle.net/10919/73491.

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Sphingosine 1-phosphate (S1P) has become a prevalent drug discovery target due to studies implicating it to several disease pathologies such as fibrosis, sickle cell disease, inflammation, diabetes, and cancer. S1P functions to induce cell proliferation and migration. S1P signaling occurs through intracellular targets or transport outside of the cell via ABC transporters, where it acts as a ligand to G-protein coupled receptors (S1P1-5). Sphingosine kinase (SphK) 1 and 2 phosphorylate sphingosine to S1P; these are the only enzymes known to mediate the phosphoryl transfer. Inhibiting either

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Li, Hao. "Design, Synthesis, and Structure-Activity Relationship Investigation of Selective Sphingosine Kinase Inhibitors." Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/100741.

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Sphingosine kinase 1 (SphK1) is the key enzyme catalyzing the formation of sphingosine-1-phosphate (S1P), which is an important signaling molecule that regulates multiple biological process including inflammatory responses. Elevated SphK1 activity as well as upregulated S1P levels is linked to various diseases such as cancer, fibrosis and sickle cell disease. Therefore, there is a growing interest in studying SphK1 as a potential target for these diseases. Through high-throughput screening, various SphK1 inhibitors have been discovered, among which PF-543 is the most potent and selective inhib

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DeBord, Michael. "Synthesis, characterization, and anti-cancer structure-activity relationship studies of imidazolium salts." University of Akron / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=akron1489414733025495.

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Sterby, Mia. "Dissecting the Structure-Activity Relationship of Hairpinin, a Plant Derived Antimicrobial Peptide." Thesis, Uppsala universitet, Avdelningen för farmakognosi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-226582.

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Antibiotic resistance is a growing health issue that necessitates development of alternative drugs with antimicrobial properties. Antimicrobial peptides are a promising group of compounds in this respect and are used by all varieties of living organisms to defend against invading or competing organisms. Hairpinin is an antimicrobial peptide isolated from Echinochloa crus-galli that has previously been found to have antifungal activity. In this study, truncated variants of hairpinin were synthesized and their antifungal activity tested against Candida albicans, Aspergillus fumigatus, and Saccha

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