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Dissertations / Theses on the topic 'QSAR studies'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Al-Fahemi, Jabir Hamad. "Momentum-space descriptors for QSPR and QSAR studies." Thesis, University of Liverpool, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.439465.

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2

Brust, Kristin. "Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio - experimental studies and QSAR: experimental studies and QSAR." Doctoral thesis, Technische Universität Dresden, 2001. https://tud.qucosa.de/id/qucosa%3A24160.

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The toxicity of 36 aliphatic amines on the embryos of the zebrafish Danio rerio were investigated. The DarT (Danio rerio Toxicity assay) was used to determine the lethal concentrations within a 48 h static acute toxicity test. A QSAR (Quantitative Structure-Activity Relationship) was performed using the LC50 values and molecular descriptors such as lipophilicity, maximum positive charge on hydrogen atom and the effective diameter of the molecule. In general, the toxicity of primary and secondary amines could be described by the lipophilicity as descriptor. The toxicity of the tertiary amines t

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3

Hodges, Geoffrey. "QSAR studies of surfactant toxicity to Daphnia magna." Thesis, Liverpool John Moores University, 1997. http://researchonline.ljmu.ac.uk/4910/.

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The inherent nature of surfactants to aggregate at surfaces makes measurement of log P (octanoll water partition coefficient) for these substances extremely difficult. It is possible, however, to calculate a log P descriptor based on the method described by Hansch and Leo (1979). Work presented in this thesis describes the study of the acute toxicity of sulphonated esters (FAES) of general formula R-CH(S03"Na +)-C02-R' to Daphnia magna. Due to structural similarities of this class of anionic surfactant to linear alkylbenzene sulphonate (LAS), it was considered that the log P based QSAR origina

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4

Hoare, Neil Edward. "The use of molecular dynamics simulations in QSAR studies of pyrethoid insecticides." Thesis, University of Portsmouth, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.261231.

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5

Davies, Joanna. "Synthesis of zwitterionic compounds for aquatic toxicity testing for QSAR correlation studies." Thesis, Swansea University, 2003. https://cronfa.swan.ac.uk/Record/cronfa42651.

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22 zwitterionic compounds (10 short-chain surfactants; 12 non-surfactants) were synthesised obeying the general formula R-N+(CH3)2(CH2)nSO3', where n = 2 to 4, by reacting the corresponding N, N-dimethylamines with either sodium-2-chloroethane sulfonate (n = 2), 1, 3- propanesulfonate (n = 3) or 1,4-butanesulfonate (n = 4). The R group varied from a C6 to C12 alkyl chain, to a phenylalkyl unit bearing a Cl to C4 chain and finally to a phenylpropyl unit with a C4 to C6 para-substituted alkyl group. Octanol/water partition coefficients of the 22 sulfobetaines were determined by a conventional st

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6

Brust, Kristin. "Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio - experimental studies and QSAR." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2002. http://nbn-resolving.de/urn:nbn:de:swb:14-1028881472250-54161.

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The toxicity of 36 aliphatic amines on the embryos of the zebrafish Danio rerio were investigated. The DarT (Danio rerio Toxicity assay) was used to determine the lethal concentrations within a 48 h static acute toxicity test. A QSAR (Quantitative Structure-Activity Relationship) was performed using the LC50 values and molecular descriptors such as lipophilicity, maximum positive charge on hydrogen atom and the effective diameter of the molecule. In general, the toxicity of primary and secondary amines could be described by the lipophilicity as descriptor. The toxicity of the tertiary amines t

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7

Wellsow, Julia. "Serotonin transporter ligands - CoMFA and CoMSIA studies for the prediction of new radiotracers." [S.l. : s.n.], 2002. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB10405646.

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8

COLUCCIA, Antonio. "Indolyl Aryl Sulfones, HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors: Docking and 3-D QSAR studies." Doctoral thesis, La Sapienza, 2008. http://hdl.handle.net/11573/917519.

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9

Ribeiro, Taisa Pereira Piacentini. "Estudo teórico (modelagem molecular e QSAR) de compostos quinolínicos com atividade herbicida." Universidade Estadual do Oeste do Paraná, 2017. http://tede.unioeste.br/handle/tede/2964.

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10

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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11

Turner, David Barnes. "An evaluation of a novel molecular descriptor (EVA) for QSAR studies and the similarity searching of chemical structure databases." Thesis, University of Sheffield, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.388694.

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12

Park, Sungkyu. "Cyclotides evolve : Studies on their natural distribution, structural diversity, and activity." Doctoral thesis, Uppsala universitet, Avdelningen för farmakognosi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-292668.

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The cyclotides are a family of naturally occurring peptides characterized by cyclic cystine knot (CCK) structural motif, which comprises a cyclic head-to-tail backbone featuring six conserved cysteine residues that form three disulfide bonds. This unique structural motif makes cyclotides exceptionally resistant to chemical, thermal and enzymatic degradation. They also exhibit a wide range of biological activities including insecticidal, cytotoxic, anti-HIV and antimicrobial effects. The cyclotides found in plants exhibit considerable sequence and structural diversity, which can be linked to th

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13

Vaqué, Marquès Montserrat. "In silico studies of the effect of phenolic compounds from grape seed extracts on the activity of phosphoinositide 3-kinase (PI3K) and the farnesoid x receptor (FXR)." Doctoral thesis, Universitat Rovira i Virgili, 2007. http://hdl.handle.net/10803/8664.

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In silico studies of the effect of phenolic compounds from grape seed extracts on the activity of phosphoinositide 3-kinase (PI3K) and farnesoid X receptor (FXR)<br/><br/>Montserrat Vaqué Marquès <br/>En aquesta tesis es pretén aplicar metodologies computacionals (generació de farmacòfors i docking proteïna lligand) en l'àmbit de la nutigenòmica (ciència que pretén entendre, a nivell molecular, com els nutrients afecten la salut). S'aplicaran metodologies in silico per entendre a nivell molecular com productes naturals com els compostos fenòlics presents en la nostra dieta, poden modular la fu

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14

McGovern, Donna. "Salvinorin A: Fragment Synthesis and Modeling Studies." VCU Scholars Compass, 2009. http://scholarscompass.vcu.edu/etd/1862.

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Salvinorin A is a non-nitrogenous, selective kappa opioid receptor agonist with potent hallucinogenic properties. Because Salvinorin A has no basic nitrogen, it does not readily adhere to the “message-address” concept of selectivity for the opioid receptors. Therefore, a better understanding of how salvinorin A and its analogs interact with the kappa opioid receptor may shed some light on how salvinorin A obtains its potency and selectivity. The structure-affinity relationships (SAFIR) of salvinorin A and its analogs along with a discussion of the selectivity of the opioid receptors, is pre

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15

Schaal, Wesley. "Computational Studies of HIV-1 Protease Inhibitors." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2002. http://publications.uu.se/theses/91-554-5213-2/.

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16

Vidal, Mosquera Miguel. "Chemical modulation of the nociceptive receptor TRPV1: Synthetic, biological and computational studies." Doctoral thesis, Universitat Ramon Llull, 2016. http://hdl.handle.net/10803/369846.

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El canal iònic Receptor Vanil·loide Tipus 1 (sigles en anglès TRPV1) es considera un important integrador de diverses senyals de dolor. D'entre tots els productes que interaccionen amb TRPV1, aquells que bloquegen el senyal doloros de forma no competitiva han atret l'interès dels investigadors que treballen en el camp. A partir de resultats prèviament obtinguts per a diversos peptoides que van mostrar activitat com antagonistes no competitius de TRPV1 i que van permetre proposar una senzilla hipòtesi farmacoforica que incloïa un grup catiònic i dos aromàtics idèntics, la present tesi es va cen

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17

Larsson, Andreas. "Antiadhesive agents targeting uropathogenic Escherichia coli : Multivariate studies of protein-protein and protein-carbohydrate interactions." Doctoral thesis, Umeå : Dept. of Chemistry, Univ, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-314.

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18

Siedle, Bettina. "Phytochemische und Pharmakologisch-biologische Untersuchung von traditionellen Heilpflanzen aus Costa Rica sowie Bindungs- und QSAR-Studien mit der Humanen Neutrophilen Elastase und dem Transkriptionsfaktor NF-kB als molekularen Targets." [S.l. : s.n.], 2003. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB10989974.

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19

Hogan, Sharon. "Being ethical : how process drama assists pre-service drama teachers to reflect on professional ethics." Thesis, Queensland University of Technology, 2008. https://eprints.qut.edu.au/26436/1/Sharon_Hogan_Thesis.pdf.

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This research thesis focuses on the experiences of pre-service drama teachers and considers how process drama may assist them to reflect on key aspects of professional ethics such as mandatory codes or standards, principled moral reasoning, moral character, moral agency, and moral literacy. Research from higher education provides evidence that current pedagogical approaches used to prepare pre –professionals for practice in medicine, engineering, accountancy, business, psychology, counselling, nursing and education, rarely address the more holistic or affective dimensions of professional ethic

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20

Hogan, Sharon. "Being ethical : how process drama assists pre-service drama teachers to reflect on professional ethics." Queensland University of Technology, 2008. http://eprints.qut.edu.au/26436/.

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This research thesis focuses on the experiences of pre-service drama teachers and considers how process drama may assist them to reflect on key aspects of professional ethics such as mandatory codes or standards, principled moral reasoning, moral character, moral agency, and moral literacy. Research from higher education provides evidence that current pedagogical approaches used to prepare pre –professionals for practice in medicine, engineering, accountancy, business, psychology, counselling, nursing and education, rarely address the more holistic or affective dimensions of professional ethic

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21

林國雄. "Studies on quantitative structure- retention relationships (QSRR) and structure-activity relationships (QSAR) of nitrobenzene and aniline derivatives." Thesis, 1998. http://ndltd.ncl.edu.tw/handle/48272612323715233653.

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22

Bernardo, Paul Huntington. "Synthesis and structure-activity relationship studies of the calothrixins and other redox-active compounds." Phd thesis, 2004. http://hdl.handle.net/1885/7171.

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Calothrixin A and B are novel pentacycIic qui nones that have been isolated from the Calothrix cyanobacteria. The calothrixins exhibit anti proliferative activity against chloroquine resistant strains of Plasmodium falciparum, the deadliest causative agent of malaria. Furthermore, these compounds have potent and selective activity against a range of human cancer cell lines. These biological properties have led to the identification of the calothrixins as lead compounds for drug development. A brief review of the calothrixins and other quinones, as well as an overview of Structure Activit

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23

Tsai, Min-Chi, and 蔡閔麒. "Ligand-based 3D-QSAR Studies on 3-Amino-5-cyclopropylpyrazole Derived Human Cyclin-dependent Kinase 2 Inhibitors." Thesis, 2008. http://ndltd.ncl.edu.tw/handle/35985758108227401855.

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碩士<br>國立清華大學<br>分子醫學研究所<br>96<br>中文摘要　　以一系列共42個人類的CDK2 3-Amino-5-cyclopropylpyrazole衍生型抑制劑為基礎，利用CoMFA、CoMSIA、及 Catalyst藥效基團特徵方法建立數個三度空間定量結構活性關係分析模型。CDK2參與細胞分裂周期，抑制CDK2即可抑制細胞分裂，因此其抑制劑為極具潛力的抗癌物。由一個人類的CDK2晶體結構內的抑制劑當模板，用GOLD軟體建立其餘抑制劑的三維結構。這一系列化合物分為訓練組28個及測試組14個以進行CoMFA、 CoMSIA、及 Catalyst分析。Catalyst部分則由最佳的CoMSIA結果來選擇使用的結構特性，所得結果皆套回CDK2活性區比對。也探討了從CoMSIA來選擇Catalyst要使用之結構特性的可行性。另外也建立了整合CoMSIA及Catalyst的三度空間定量結構活性分析模型。由本篇CoMFA、CoMSIA、及 Catalyst的結果，相信可藉CoMSIA分析所得的氫鍵特徵及CoMSIA與Catalyst分析所得的疏水作用力特徵，設計出效力更強之CDK2抑制劑。

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24

Brust, Kristin [Verfasser]. "Toxicity of aliphatic amines on the embryos of zebrafish Danio rerio : experimental studies and QSAR / vorgelegt von Kristin Brust." 2001. http://d-nb.info/965268829/34.

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25

Maurya, A. K. "In-silico inhibition of galectin-1 during HIV-1 pathogensis: a pharmacophore based virtual screening, molecular docking & qsar studies." Thesis, 2014. http://ethesis.nitrkl.ac.in/5499/1/E-THESIS_1.pdf.

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Galectin-1 helps in HIV-1 pathogenesis by interaction between viral capsid protein gp120 and CD4 protein of susceptible helper T cell. Therefore, strategy to identify inhibitor for Galectin-1 will be of much importance in medical research. Here, structure based pharmacophore modelling, pharmacophore based screening, molecular docking, protein–ligand interaction fingerprints, binding energy calculations, and Quantitative Structure-Activity Relationship (QSAR) predictions were employed in a virtual screening strategy to identify novel inhibitors. A structure-based pharmacophore model was hypothe

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26

Pandit, Deepangi. "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 /." Thesis, 2007. http://library1.njit.edu/etd/fromwebvoyage.cfm?id=njit-etd2007-051.

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27

Udenigwe, Chibuike Chinedu. "Structure-function properties of flaxseed protein-derived multifunctional peptides." 2010. http://hdl.handle.net/1993/4290.

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Food protein-derived peptides have increasingly become important sources of ingredients for the formulation of therapeutic products. The main aim of this work was to study the in vitro and in vivo bioactive properties of structurally diverse group of peptides produced through enzymatic hydrolysis of flaxseed proteins (FP). Hydrolysis of FP with seven proteases followed by fractionation into low-molecular-weight (LMW) cationic fractions yielded multifunctional peptides that inhibited angiotensin converting enzyme (ACE) and renin activities, which are molecular targets for antihypertensive agent

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28

Siedle, Bettina [Verfasser]. "Phytochemische und pharmakologisch-biologische Untersuchungen von traditionellen Heilpflanzen aus Costa Rica sowie von Sesquiterpenlactonen und Bindungs- und QSAR-Studien mit der humanen neutrophilen Elastase und dem Transkriptionsfaktor NF-κB [NF-kappa-B] als molekularen Targets / vorgelegt von Bettina Siedle, geb. Zorn". 2004. http://d-nb.info/96996238X/34.

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