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Dissertations / Theses on the topic 'SILICO SCREENING'

Author: Grafiati

Published: 26 October 2023

Last updated: 31 July 2025

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1

Dunkel, Mathias [Verfasser]. "3D Konformationsdatenbanken für das in silico Screening / Mathias Dunkel." Berlin : Medizinische Fakultät Charité - Universitätsmedizin Berlin, 2008. http://d-nb.info/1023262142/34.

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2

Barakat, Nora Hisham. "Combining in vivo and in silico screening for protein stability." Connect to a 24 p. preview or request complete full text in PDF format. Access restricted to UC campuses, 2007. http://wwwlib.umi.com/cr/ucsd/fullcit?p3258327.

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Thesis (Ph. D.)--University of California, San Diego and San Diego State University, 2007.<br>Title from first page of PDF file (viewed May 29, 2007). Available via ProQuest Digital Dissertations. Vita. Includes bibliographical references (p. 137-152).

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3

Füllbeck, Melanie. "In silico und in vitro Screening von Proteinliganden zur Apoptoseinduktion." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2007. http://dx.doi.org/10.18452/15702.

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Die moderne Tumormedizin hat das Ziel die deregulierte Wachstumskontrolle und die Überlebensstrategien maligner Tumoren zu überwinden. Mittels computerbasierter Methoden sollten hierzu in dieser Arbeit neue apoptoseinduzierende Substanzen gefunden und deren Wirksamkeit in späteren in vitro Experimenten überprüft werden. In drei Modellprojekten konnten neue Substanzen identifiziert werden, die Apoptose in Tumorzellen induzieren. Im ersten Projekt wurden Inhibitoren der an das COP9 Signalosom (CSN-) assoziierten Kinasen CK2 und PKD mittels der Leitstrukturen Curcumin und Emodin gefunden. Im zw

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4

MONTE, M. LO. "IN SILICO SCREENING OF TASTE RECEPTORS: AN INTEGRATE MODELING APPROACH." Doctoral thesis, Università degli Studi di Milano, 2015. http://hdl.handle.net/2434/252746.

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Taste is one of the five senses and accounts for the sensory impression of food or other substances on the tongue. It represents an innate mechanism of defence by which humans and animals detect safety or threat in food. Notably, taste is a whole-body experience since taste receptors, besides being located in the taste buds, are also found in non-sensory tissues, like the gut or the airways, playing still not completely known roles, for example, in glucose metabolism as well as in energy homeostasis. This clearly lays the groundwork for scientific investigations aimed to develop chemical tools

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5

Harding, Simon D. "Database analysis of protein-peptide interactions and in silico screening for peptidomimetics." Thesis, University of Edinburgh, 2008. http://hdl.handle.net/1842/10935.

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A potential path to the development of small-molecule inhibitors is to identify small-molecules that mimic the interactions of short peptides with proteins. The present study uses Perl scripts and a MySQL database to build a unique dataset of 258 protein-peptide interactions (ProPep) from structures contained in the Protein Data Bank. The physiochemical and structural nature of protein-peptide interfaces were analysed in part using a novel amino acid pictogram analysis alongside accessible surface area, residue pairing and amino acid composition analysis. The results indicate that, for the pep

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6

Lauro, Gianluigi. "New techniques of molecular modelling and structural chemistry for the development of bioactive compounds." Doctoral thesis, Universita degli studi di Salerno, 2013. http://hdl.handle.net/10556/986.

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2011 - 2012<br>Computational chemistry represents today a valid and fast tool for the research of new compounds with potential biological activity. The analysis of ligand-macromolecule interactions and the evaluation of possible “binding modes” have a crucial role for the design and the development of new and more powerful drugs. In silico Virtual Screening campaigns of large libraries compounds (fragments or drug-like) on a specific target allow the selection of promising compounds, leading the identification of new scaffolds. The accurate analysis and the comparison of different bioactive co

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Rowlatt, Jack D. "Characterisation of putative glycan and drug binding proteins predicted using in silico screening methods." Thesis, Griffith University, 2020. http://hdl.handle.net/10072/397633.

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This thesis describes the characterisation of six targets for a novel antimicrobial drug 3,4-methylenedioxy-beta-nitropropene (BDM-I) shown to inhibit bacterial, protozoal and fungal infections and the characterisation putative carbohydrate binding proteins (CBP) BT_411 and BT_3781. Furthermore, described here is the experimental validation of bioinformatic programs SPOT-Ligand, of which identified six putative drug targets for BDM-I, and SPOT-Struc, that predicted BT_411 and BT_3781 as CBPs. Specifically I expressed and purified the six BDM-I targets predicted by SPOT-Ligand and expressed the

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8

Salentin, Sebastian. "In Silico Identification of Novel Cancer Drugs with 3D Interaction Profiling." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2018. http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-226435.

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Cancer is a leading cause of death worldwide. Development of new cancer drugs is increasingly costly and time-consuming. By exploiting massive amounts of biological data, computational repositioning proposes new uses for old drugs to reduce these development hurdles. A promising approach is the systematic analysis of structural data for identification of shared binding pockets and modes of action. In this thesis, I developed the Protein-Ligand Interaction Profiler (PLIP), which characterizes and indexes protein-ligand interactions to enable comparative analyses and searching in all available s

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9

Youngs, Louise Claire. "Evaluation of in silico and in vitro screening methods for characterising endocrine disrupting chemical hazards." Thesis, Cranfield University, 2014. http://dspace.lib.cranfield.ac.uk/handle/1826/9717.

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Anthropogenic activities have drastically altered chemical exposure, with traces of synthetic chemicals detected ubiquitously in the environment. Many of these chemicals are thought to perturb endocrine function, leading to declines in reproductive health and fertility, and increases in the incidence of cancer, metabolic disorders and diabetes. There are over 90 million unique chemicals registered under the Chemical Abstracts Service (CAS), of which only 308,000 were subject to inventory and/or regulation, in September 2013. However, as a specific aim of the EU REACH regulations, the UK is obl

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10

Elkaïm, Judith. "Drug design in silico : criblage virtuel de protéines à visée thérapeutique." Thesis, Bordeaux 1, 2011. http://www.theses.fr/2011BOR14444/document.

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Les processus qui mènent à la découverte de nouveaux médicaments sont longs et fastidieux, et les taux de succès sont relativement faibles. L’identification de candidats par le biais de tests expérimentaux s’avère coûteuse, et nécessite de connaître en profondeur les mécanismes d'action de la protéine visée afin de mettre en place des essais efficaces. Le criblage virtuel peut considérablement accélérer ces processus en permettant une évaluation rapide de chimiothèques de plusieurs milliers de molécules afin de déterminer lesquelles sont les plus susceptibles de se lier à une cible. Ces derniè

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11

Šramel, Peter. "A synthesis and biological screening of predicted inhibitors of Tyrosine Kinases, e.g. KDR, designed in silico." Thesis, Strasbourg, 2017. http://www.theses.fr/2017STRAF064.

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Les protéines kinases représentent le groupe d'enzymes qui servent d'intermédiaire pour la phosphorylation de protéines - le transfert d'un groupe phosphate de l'adénosine triphosphate(ATP) sur des chaînes latérales correspondantes de tyrosine, de serine ou de thréonine des acides aminées. La phosphorylation de protéines est un des outils les plus importants pour la régulation de l'activité cellulaire. La « signalisation » cellulaire par le récepteur de tyrosine kinase VEGFR2 (KDR) appartient aux réactions biochimiques clés influençant la croissance de tumeurs. L'inhibition thérapeutique de ce

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12

MACCESI, Martina. "In silico protein modelling applied to the identification of new therapeutic agents." Doctoral thesis, Università degli studi di Ferrara, 2019. http://hdl.handle.net/11392/2488106.

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This thesis collects the results of three different research projects carried out in collaboration with the University of Parma. In chapter 2 the identification and characterization of antimicrobial compounds active as protein-protein interaction inhibitors of bacterial RNA polymerase subunit β' and transcription initiation factor σ is described. This peculiar protein-protein interaction has been identified as a promising target for antibacterial research and some small molecules were identified as disruptors of this interaction. In this project, a virtual screening campaign, aimed to the iden

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13

MICOZZI, DANIELA. "Exploiting Structural Analysis, in Silico Screening and functional variants characterization to identify novel inhibitors of cytidine deaminase." Doctoral thesis, Università degli Studi di Camerino, 2012. http://hdl.handle.net/11581/401792.

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This thesis work, combining a virtual screening study for cytidine deaminase ligands with a study on the effect that genetic polymorphisms have on the enzyme functionality provide a useful base to: a) understand the mechanism of nucleoside recognition by CDA and identify novel effective inhibitors; and b) study the different properties of said inhibitors toward three distinct naturally occurring CDA variants (K27, Q27 and T70). Ultimately, this may assist the future design of novel CDA inhibitors or antitumor drugs not susceptible to deamination, with the aim to get more effective personalized

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Tichauer, Ruth Elena. "In silico screening of NRas protein oncogenic mutations : new structural and physico-chemical insights into the catalytic activity." Electronic Thesis or Diss., Toulouse 3, 2019. http://www.theses.fr/2019TOU30028.

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Les protéines Ras jouent un rôle majeur dans le développement cellulaire. Faisant partie de la catégorie de petites GTPases, elles sont dotées d'un mécanisme fonctionnant tel un interrupteur moléculaire qui, dans leur cas, contrôle la transmission de signaux de croissance cellulaire. Liées au GTP, ces protéines adoptent une conformation leur permettant d'interagir avec des effecteurs en aval et, ainsi, activer la réplication et différenciation cellulaires. La réaction d'hydrolyse du GTP qui se déroule en leur centre, est accompagnée d'un changement conformationnel qui met fin à ces interaction

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15

Stragliotto, Stefano. "Sviluppo in silico di inibitori dello chaperone Hsp90 a potenziale interesse terapeutico." Doctoral thesis, Università degli studi di Padova, 2011. http://hdl.handle.net/11577/3425331.

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The molecular chaperone heat shock protein (HSP) 90, in the last years had a leading role as an anticancer drug target because of its importance in maintaining the conformation, stability and function of key oncogenic client proteins involved in signal transduction pathways leading to proliferation, cell cycle progression and apoptosis, as well as other features of the malignant phenotype such as invasion, angiogenesis and metastasis. This project focuses on developing new drug - like compound that show Hsp90 inhibitor activity, mainly by utilizing computational methodologies based on crystall

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16

Cereto, Massagué Adrià. "Development of tools for in silico drug discovery." Doctoral thesis, Universitat Rovira i Virgili, 2017. http://hdl.handle.net/10803/454678.

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El cribratge virtual és un mètode quimioinformàtic que consisteix en cribrar molècules bioactives de grans bases de dades de molècules petites. Això permet als investigadors d’estalviar-se el cost de provar experimentalment cents o milers de compostos candidats, reduïnt-ne el nombre fins a quantitats manejables. Per a la validació dels mètodes de cribratge virtual calen biblioteques de molècules cimbell. El programari DecoyFinder fou desenvolupat com a aplicació gràfica de fàcil ús per a la construcció de biblioteques de molècules cimbell, i fou posteriorment ampliat amb les troballes de recer

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17

Zhang, Jin. "In silico Identification of Thyroid Disrupting Chemicals : among industrial chemicals and household dust contaminants." Doctoral thesis, Umeå universitet, Kemiska institutionen, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-125631.

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Thyroid disruptions by xenobiotics have been associated with a broad spectrum of severe adverse human health effects, such as impaired brain development and metabolic syndrome. Ingestion of indoor dust and contact with industrial chemicals are two significant human exposure routes of thyroid hormone disrupting chemicals (THDCs), raising serious concerns for human health. However, it is a laborious and costly process to identify THDCs using conventional experimental methods, due to the number of chemicals in commerce and the varieties of potential disruption mechanisms. In this thesis, we are a

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18

Castillo, Gonzalez Daimel. "Novel Quadruplex ligands : in silico and in vitro approaches." Thesis, Bordeaux 2, 2013. http://www.theses.fr/2013BOR22075/document.

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Les séquences d’ADN et d'ARN riches en Guanines peuvent adopter des conformations inhabituelles connues sous le nom de G-quadruplexes (G4). Les topologies et les formes de ces structures fascinantes sont très diverses. Les G4 sont stabilisés par la présence de cations monovalents et des liaisons Hydrogène de type Hoogsteen. De petites molécules contribuent également à la formation de formes stables, principalement par des interactions d'empilement π - π. Bien que les G4 soient connus depuis des décennies, l'intérêt de la communauté scientifique a été stimulé par la découverte de leur effet pot

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19

Paz, Odailson Santos. "Triagem in silico e avalia??o in vitro de compostos antifalcizantes." Universidade Estadual de Feira de Santana, 2017. http://localhost:8080/tede/handle/tede/496.

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Submitted by Ricardo Cedraz Duque Moliterno (ricardo.moliterno@uefs.br) on 2017-08-08T21:31:24Z No. of bitstreams: 1 TESE_Odailson Paz - com ficha.pdf: 4071411 bytes, checksum: 033f0c18eb721e7010e1ddd7ec27e10c (MD5)<br>Made available in DSpace on 2017-08-08T21:31:24Z (GMT). No. of bitstreams: 1 TESE_Odailson Paz - com ficha.pdf: 4071411 bytes, checksum: 033f0c18eb721e7010e1ddd7ec27e10c (MD5) Previous issue date: 2017-05-25<br>Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior - CAPES<br>Adenosine receptors are considered as potential targets for the development of drugs against dif

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20

Guillemain, Hélène. "Evaluation et application de méthodes de criblage in silico." Phd thesis, Conservatoire national des arts et metiers - CNAM, 2012. http://tel.archives-ouvertes.fr/tel-00814270.

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Lors de la conception de médicaments, le criblage in silico est de plus en plus utilisé et lesméthodes disponibles nécessitent d'être évaluées. L'évaluation de 8 méthodes a mis enévidence l'efficacité des méthodes de criblage in silico et des problèmes de construction de labanque d'évaluation de référence (DUD), la conformation choisie pour les sites de liaisonn'étant pas toujours adaptée à tous les actifs. La puissance informatique actuelle le permettant,plusieurs structures expérimentales ont été choisies pour tenter de mimer la flexibilité dessites de liaison. Un autre problème a été mis en

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21

Jun, Min Medical Sciences Faculty of Medicine UNSW. "Analysis of human cytomegalovirus susceptibility to novel antiviral agents." Publisher:University of New South Wales. Medical Sciences, 2008. http://handle.unsw.edu.au/1959.4/41443.

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Human cytomegalovirus (CMV) is a significant infectious agent causing disease in immunocompromised HIV-infected patients, transplant recipients, and neonates. The current antiviral therapeutic strategy against CMV is limited in its utility due to the inherent toxicity and lack of bioavailability of currently available anti-CMV agents, ganciclovir (GCV), cidofovir (CDV), and foscarnet (FOS). The development of the prodrug of GCV, valganciclovir (val-GCV), has vastly improved the bioavailability profile of GCV. However, val-GCV demonstrates limited effectiveness against tissue-invasive CMV dise

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22

Uengwetwanit, Tanaporn [Verfasser], Wolfgang [Akademischer Betreuer] Sippl, Gabriele [Akademischer Betreuer] Costantino, and Gerhard [Akademischer Betreuer] Wolber. "In silico screening of inhibitors and conformational analysis of HCV NS5B polymerase / Tanaporn Uengwetwanit. Betreuer: Wolfgang Sippl ; Gabriele Costantino ; Gerhard Wolber." Halle, Saale : Universitäts- und Landesbibliothek Sachsen-Anhalt, 2014. http://d-nb.info/1054636761/34.

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23

Jorge, Daniel Macedo de Melo. "Busca In Silico de Inibidores de Fosfolipase A2 de Apis mellifera com validação In Vitro e In Vivo." Universidade de São Paulo, 2013. http://www.teses.usp.br/teses/disponiveis/17/17135/tde-21052014-094015/.

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A Apis mellifera é um inseto pertencente à ordem Himenóptera, família Apidae, possui ocorrência cosmopolita e grande importância ecológica, econômica e médica. As subespécies hibridas que ocorrem no Brasil possuem características predominantemente africanas e passaram a ser conhecidas como abelhas africanizadas. As principais características das abelhas africanizadas são o comportamento agressivo, boa resistência a doenças, alta produção de mel e o aumento da frequência de enxameamentos, que tem causado preocupação por estar acompanhado, de aumento no número de acidentes. A agressividade e o a

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24

Lu, Pinyi. "Computational modeling-based discovery of novel classes of anti-inflammatory drugs that target lanthionine synthetase C-like protein 2." Diss., Virginia Tech, 2015. http://hdl.handle.net/10919/64370.

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Lanthionine synthetase C-like protein 2 (LANCL2) is a member of the LANCL protein family, which is broadly expressed throughout the body. LANCL2 is the molecular target of abscisic acid (ABA), a compound with insulin-sensitizing and immune modulatory actions. LANCL2 is required for membrane binding and signaling of ABA in immune cells. Direct binding of ABA to LANCL2 was predicted in silico using molecular modeling approaches and validated experimentally using ligand-binding assays and kinetic surface plasmon resonance studies. The therapeutic potential of the LANCL2 pathway ranges from increa

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25

Delfin, Dawn Athelsia. "A novel and potent antileishmanial agent in silico discovery, biological evaluation and analysis of its structure-activity relationships /." Columbus, Ohio : Ohio State University, 2007. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1180527456.

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26

Anderson, E. "Screening of 7.5dpc mouse cDNA libraries by molecular indexing for genes involved in anterior patterning, and in silico analysis of a novel mouse protocadherin." Thesis, University of Cambridge, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.596096.

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The anteroposterior axis of the vertebrate embryo is first detected anatomically during gastrulation. However, genes are reportedly restricted to the future anterior region of the visceral endoderm (AVE) prior to overt gastrulation and have been shown to be required for anterior patterning. In this work, to identify genes specific to the endoderm, and therefore potentially involved in anterior patterning, the differential representation of 7.5dpc endoderm and mesoderm cDNA libraries was investigated using the differential display-PCR technique, molecular indexing. The putative differential rep

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27

Baccouche, Rym. "Conception de ligands protéiques artificiels par ingénierie moléculaire in silico." Phd thesis, Université René Descartes - Paris V, 2012. http://tel.archives-ouvertes.fr/tel-00807525.

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Les travaux réalisés portent sur la conception de ligands protéiques capables de cibler le site catalytique des métalloprotéases matricielles (MMPs) grâce à une méthode d'ingénierie développée au laboratoire qui repose sur le greffage de motifs fonctionnels. Le motif fonctionnel choisi correspond aux 4 résidus N-terminaux du TIMP-2, un inhibiteur naturel des MMPs. Des plates-formes protéiques possédant des motifs d'acides aminés dans une topologie similaire à celle du motif de référence dans le complexe TIMP-2/MMP-14 ont été identifiées par criblage systématique de la PDB à l'aide du logiciel

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28

Nicholas, Rudi Berto. "In silico and in vitro screening of marrubiin and marrubiin derivatives for antidiabetic activity on PTP1ß, C2C12 myocytes, chang liver hepatocytes and 3T3-L1 adipocytes." Thesis, Nelson Mandela Metropolitan University, 2013. http://hdl.handle.net/10948/d1020638.

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Diabetes mellitus (DM) is a life changing disease which affects a large portion of the population and the economy through high medical costs and loss of productivity. Marrubiin (MAR), a diterpenoid isolated from Leonotis leonurus, a plant indigenous to Southern Africa, is used by traditional healers to alleviate DM symptoms. This study aims to screen the inhibitory potential of MAR and MAR derivatives on PTP1β and glucose uptake properties of Chang liver, C2C12 and 3T3-L1 cells. Marrubiin and 19 of its derivatives were tested to determine the inhibition constants for PTP1β. A Ki of 21 μM and 0

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Celma, Tirado Alberto. "New developments to refine target, suspect and non-target screening strategies for comprehensive monitoring of the aquatic environment." Doctoral thesis, Universitat Jaume I, 2021. http://dx.doi.org/10.6035/14104.2021.366313.

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The amount of organic micropollutants (OMP) currently being released to the aquatic environment is incommensurable. Thus, different analytical strategies were developed over the recent years to monitor the occurrence of OMP in environmental samples. In this thesis, different tools have been applied to refine target, suspect and non-target screening strategies for the monitoring of the aquatic environment with special emphasis on the hyphenation of ion mobility separation (IMS) to high resolution mass spectrometry. Additionally, the development of refinement tools for suspect screening strategi

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Checa, Ruano Luis. "Structure-based design of antiviral drugs against respiratory viruses using in silico approaches." Electronic Thesis or Diss., Sorbonne université, 2024. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2024SORUS0743.pdf.

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Les interactions protéine-protéine (IPP) jouent un rôle crucial dans de nombreuses voies biologiques et sont de plus en plus explorées en tant que cibles thérapeutiques potentielles, notamment pour le traitement des maladies infectieuses. Cependant, la conception de petites molécules modulatrices pour les IPP reste un défi, car les interfaces des IPP n'ont pas évolué pour lier des petites molécules comme les cibles thérapeutiques conventionnelles telles que les enzymes ou les récepteurs membranaires. Par conséquent, la preuve de leur drugabilité doit être apportée au cas par cas. Dans ce conte

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Heym, Peter Paul [Verfasser], Ludger A. [Akademischer Betreuer] Wessjohann, and Thomas E. [Akademischer Betreuer] Exner. "In silico characterisation of AtPARP1 and virtual screening for AtPARP inhibitors to increase resistance to abiotic stress / Peter Paul Heym ; Ludger A. Wessjohann, Thomas E. Exner." Halle, 2016. http://d-nb.info/1123998507/34.

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Lagarde, Nathalie. "Méthodes de criblage virtuel in silico : importance de l’évaluation et application à la recherche de nouveaux inhibiteurs de l’interleukine 6." Thesis, Paris, CNAM, 2014. http://www.theses.fr/2015CNAM0943/document.

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Le criblage virtuel est largement employé pour la recherche de nouveaux médicaments.La sélection de structures pour les méthodes de criblage virtuel basées sur la structure reste problématique. Nous avons montré que les propriétés physico-chimiques du site de liaison, critères simples et peu coûteux en temps de calcul, pouvaient être utilisées pour guider celle-ci.L’évaluation des méthodes de criblage virtuel, critique pour vérifier leur fiabilité, repose sur la qualité de banques d’évaluation. Nous avons construit la NRLiSt BDB, n’incluant que des données vérifiées manuellement et prenant en

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Asses, Yasmine. "Conception par modélisation et criblage in silico d'inhibiteurs du récepteur c-Met." Phd thesis, Université Henri Poincaré - Nancy I, 2011. http://tel.archives-ouvertes.fr/tel-00653609.

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L'enjeu des travaux effectués au cours de cette thèse est l'extraction in silico de molécules potentiellement intéressantes dans le processus d'inhibition du récepteur tyrosine kinase c-Met. La faculté de cette protéine à interagir dans les phénomènes d'embryogenèse et de réparation tissulaires rendent son inhibition cruciale dans les traitements contre les développements tumoraux où c-Met se trouve impliquée. Dans ce but, la stratégie que nous avons employée implique l'utilisation de plusieurs méthodes in silico de conception rationnelle de médicaments. Nous avons utilisé comme support les mu

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Sayed, Ahmed Ahmed Mohamed Abdelaziz [Verfasser], Karl-Werner [Akademischer Betreuer] [Gutachter] Schramm, and Hans-Werner [Gutachter] Mewes. "In silico modeling using in vitro high throughput screening data for toxicity prediction within REACH / Ahmed Mohamed Abdelaziz Sayed Ahmed ; Gutachter: Karl-Werner Schramm, Hans-Werner Mewes ; Betreuer: Karl-Werner Schramm." München : Universitätsbibliothek der TU München, 2016. http://d-nb.info/1123729247/34.

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35

Renault, Nicolas. "Etude structurale in silico des récepteurs couplés aux protéines G appliquée au criblage virtuel de ligands mélatoninergiques, sérotoninergiques et cannabinergiques." Thesis, Lille 2, 2010. http://www.theses.fr/2010LIL2S060.

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Appartenant à la sous-famille des récepteurs couplés aux protéines G (RCPGs) apparentés àla rhodopsine et identifiés comme des cibles à fort potentiel thérapeutique, les récepteurs MT, et MT2à la mélatonine, 5-HT2C à la sérotonine et CB2 aux cannabinoïdes ont été étudiés par des approches insilico afin de mettre en évidence les déterminants structuraux critiques pour l'affinité, la sélectivité etl'activité pharmacologique de leurs ligands. Bénéficiant de données cristallographiques récentes,plusieurs états conformationnels de ces quatre récepteurs ont été modélisés en fonction du profilpharmac

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Blaise, Emilie. "Contribution à l'étude chimique et pharmacochimique de dérivés mono- bi- et tricycliques de pyridazines." Thesis, Strasbourg, 2014. http://www.theses.fr/2014STRAF018/document.

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La protéine kinase DYRK1A fait partie du groupe des CMGC kinases et est impliquée dans divers processus neurodégénératifs tels que la maladie d’Alzheimer.Dans ce cadre, une étude topologique a été menée autour d’un hit imidazo[1,2-B]pyridazine identifié par un criblage biologique. Ce composé a servi à concevoir des inhibiteurs ATP-Compétitifs de DYRK1A par l’utilisation de méthodes métallo-Catalysées (Pd, Cu) pour introduire divers fragments fonctionnalisés.Sur les soixante dérivés imidazo[1,2-X]azine synthétisés, sept composés ont montré une affinité nanomolaire pour DYRK1A (IC50 = 41-130 nM)

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Camara, Ramatoulie. "Design, synthesis and biological evaluation of potential inhibitors of S100P, a protein implicated in pancreatic cancer." Thesis, University of Hertfordshire, 2015. http://hdl.handle.net/2299/17117.

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Pancreatic cancer is relatively uncommon. Despite its relative scarcity, it is the fourth-ranked cancer killer in the Western world with less than a 5% 5-year survival rate. The high mortality rate is due to the asymptomatic nature of the disease and the advanced stage at which it is usually diagnosed. S100P is a calcium-binding protein that has been shown to be highly expressed in the early stages of pancreatic cancer and has been proposed as a potential therapeutic target via the blocking of its interaction with its receptor RAGE, the receptor for advanced glycation end-products. In this the

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Springett, Bradley Ross. "Design, synthesis and biological evaluation of inhibitors of polysialyltransferases PST and STX : design, synthesis and biological evaluation of a range of N-modified mannosamines, sialic acids and analogues from in silico screening as inhibitors of PolySia-NCAM biosynthesis with anti-migration activity." Thesis, University of Bradford, 2013. http://hdl.handle.net/10454/13528.

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Polysialylated NCAM (polySia-NCAM) is re-expressed in a number of tumours, including small cell lung carcinoma and neuroblastoma and is strongly associated with aggressive, invasive and metastatic tumours in the clinic. SiRNA knockdown of the polysialyltransferases (polySTs), the enzymes responsible for polysialylation of neural cell adhesion molecule (NCAM), has been shown to abolish cell migration. PolySia-NCAM is thus a highly attractive novel therapeutic target. A library of potential polyST inhibitors has been synthesised, using substrate-based design and computational chemistry. Compound

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Springett, Bradley R. "Design, Synthesis and Biological Evaluation of Inhibitors of Polysialyltransferases PST and STX. Design, synthesis and biological evaluation of a range of N-modified mannosamines, sialic acids and analogues from in silico screening as inhibitors of PolySia-NCAM biosynthesis with anti-migration activity." Thesis, University of Bradford, 2013. http://hdl.handle.net/10454/13528.

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GHASSABIAN, GILAN HANIEH. "Parte A: Divide et impera: tramite uno screening in silico che targhetta l'omodimerizzazione del fattore di processività di HCMV, ppUL44, sono state identificate piccole molecole inibenti la replicazione virale. ParteB: Identificazione del proteoma nucleare di tutti i virus umani tramite un'analisi completa della localizzazione nucleare classica." Doctoral thesis, Università degli studi di Padova, 2022. http://hdl.handle.net/11577/3459377.

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Human cytomegalovirus (HCMV) è un agente patogeno principale di molte malattie in persone immunosoppresse, inclusi pazienti affetti da AIDS e sottoposti a trapianto, e nascituri congenitamente infetti. Le terapie ed i farmaci antivirali utilizzati per il trattamento dell’infezioni da HCMV presentano una serie di limitazioni, tra cui la bassa biodisponibilità, tossicità, e l’insorgenza di ceppi virali farmaco resistenti, rendendo cruciale la necessità di identificare nuovi target terapeutici efficaci. Studi sulle interazioni tra proteine virali (PPI) si sono rivelati alleati importanti per lo s

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Villemagne, Baptiste. "Conception, synthèse et dévelopement d'inhibiteurs du répresseur transcriptionnel mycobactérien ETHR selon une approche par fragments. Une nouvelle approche dans la lutte contre la tuberculose." Thesis, Lille 2, 2012. http://www.theses.fr/2012LIL2S052/document.

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Avec plus d’un million et demi de morts chaque année, la tuberculose reste aujourd’hui la seconde cause de mortalité liée à un agent infectieux. De plus l’organisation mondiale de la santé (OMS) a estimé en 2011 qu’un tiers de la population mondiale était porteuse du bacille Mycobacterium tuberculosis responsable de la maladie. Depuis la fin des années 1980, une recrudescence du nombre de cas de tuberculose est observée à l’échelle mondiale. Cette recrudescence est due à la fois à l’apparition de souches résistantes, mais également à l’épidémie de VIH qui est un facteur de prédisposition au dé

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Goust, Victoire. "Fluorescent silica nanoparticles for multidimensional barcoding in droplets : towards high-throughput screening in two-phase microfluidics." Strasbourg, 2011. http://www.theses.fr/2011STRA6210.

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Le criblage à haut débit a connu des avancées significatives en 20 ans. Néanmoins, les technologies microplaque ou microarray ne sont pas toujours optimales. C’est pourquoi de nouvelles plates-formes, basées sur la microfluidique en gouttes, pourraient significativement augmenter le débit et réduire les coûts. Cependant, une fois en dehors de la puce, les gouttes perdent leur information spatiale : il est donc nécessaire de marquer les molécules encapsulées pour les identifier. Nous avons choisi un marquage fluorescent, car cette technique est très utilisée en biologie. Le but de ce travail ét

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Mohan, Greeshma. "Silicone Elastomer-Based Combinatorial Biomaterial Gradients for High Throughput Screening of Cell-Substrate Interactions." Scholar Commons, 2015. http://scholarcommons.usf.edu/etd/5857.

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Biomaterials have evolved over the years from the passive role of mere biocompatibility to an increasingly active role of presenting instructive cues to elicit precise responses at the molecular and cellular levels. Various characteristics common to synthetic biomaterials in vitro and extracellular matrices in vivo, such as immobilized functional or peptide groups, mechanical stiffness, bulk physical properties and topographical features, are key players that regulate cell response. The dynamics in the cell microenvironment and at the cell adhesive interface trigger a web of cell-material and

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Fracassi, Giulia. "CRISPR/Cas9 screenings and in silico investigations nominate low-frequency alterations in DNA repair genes as biomarkers for castration-resistant prostate cancers." Doctoral thesis, Università degli studi di Trento, 2023. https://hdl.handle.net/11572/364383.

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PARP inhibitors (PARPi) have received regulatory approval for the treatment of multiple tumor types, including prostate cancer (PCa), and are associated with therapeutic response in metastatic castration-resistant prostate cancer (mCRPC) patients characterized by defects in homologous recombination repair genes. Clinical trials results suggest that further improvements are possible, for instance in terms of patients’ enrolment criteria. Only 50% of BRCA1/2-deficient patients (TRITON2 trial) respond to therapy, variable antitumor activity is observed for the covered non-BRCA DNA repair gene (DR

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Amini, Nahid. "Novel Solid Phase Extraction and Mass Spectrometry Approaches to Multicomponent Analyses in Complex Matrices." Doctoral thesis, Stockholms universitet, Institutionen för analytisk kemi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-38625.

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Analysis of compounds present in complex matrices is always a challenge, which can be partly overcome by applying various sample preparation techniques prior to detection. Ideally, the extraction techniques should be as selective as possible, to minimize the concentration of interfering substances. In addition, results can be improved by efficient chromatographic separation of the sample components. The elimination of interfering substances is especially important when utilizing mass spectrometry (MS) as a detection technique since they influence the ionization yields. It is also important to

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Kučera, Tomáš. "In silico screening inhibitotů SIRT6." Master's thesis, 2015. http://www.nusl.cz/ntk/nusl-332851.

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Title: In silico screening of SIRT6 inhibitors Author: Tomáš Kučera Department: Department of Pharmaceutical Chemistry and Drug Control Supervisor: prof. PharmDr. Martin Doležal, Ph.D. Specialized supervisor: Maija Lahtela-Kakkonen, Ph.D. Abstract: SIRT6 is called NAD-dependent protein deacetylase sirtuin-6 and it is a member of sirtuin protein family. It modulates acetylation of histone H3 (clinically important Lys9 and Lys56). The SIRT6 enzyme is an interesting drug target because of its role in DNA replication, glycolysis and inflammation - that is why the design of SIRT6 inhibitors is rele

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Chen, Yi-Yun, and 陳依昀. "In silico drug screening for M2 macrophage repolarization to M1 macrophage." Thesis, 2017. http://ndltd.ncl.edu.tw/handle/37722786831004547787.

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Füllbeck, Melanie [Verfasser]. "In-silico und In-vitro-Screening von Proteinliganden zur Apoptoseinduktion / von Melanie Füllbeck." 2007. http://d-nb.info/987586033/34.

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Appala, Vishnu Murthy. "In silico screening of potential inhibitors against glutathione S transferase of plasmodium falciparum." Thesis, 2014. http://ethesis.nitrkl.ac.in/6421/1/E-81.pdf.

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Glutathione S Transferase catalyse the conjugation of glutathione with a wide mixed bag of hydrophobic mixes, for the most part bringing about nontoxic items that could be readily killed. As opposed to different organisms, the malarial parasite Plasmodium falciparum has one Glutathione S Transferase enzyme (Pfgst). This Glutathione S Transferase is highly found in the parasite, its movement was discovered to be increased in chloroquine cells, and it has been indicated to go about as a ligand in for parasitotoxic hemin. Thus, the enzyme speaks to a guaranteeing target for antimalarial drug deve

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Kuo, Yu-Lun, and 郭育倫. "In silico Therapeutic Drug Screening for Human Tumor based on the Gene Expression Profiles." Thesis, 2013. http://ndltd.ncl.edu.tw/handle/54261737823983784297.

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博士<br>國立臺灣大學<br>資訊工程學研究所<br>101<br>Drug development is an expensive and time-consuming process. Over the past two decades, the expense of drug development grows annually, but new drugs approved by FDA each year remain at less than 30. In order to reduce development time, we adopted the drug-repurposing strategy in combination with bioinformatics to discover new indications for old drugs. Connectivity Map (CMap) is a gene expression based in silico drug screening platform. Using disease signatures and drug expression profiles, CMap determines connections between disease and drug and predicts po

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