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Artykuły w czasopismach na temat „Design de synthèse”

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Data publikacji: 25 maja 2024

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1

Dessus, Philippe. "Quelles idées sur l’enseignement nous révèlent les modèles d’Instructional design ?" Swiss Journal of Educational Research 28, nr 1 (1.06.2006): 137–58. http://dx.doi.org/10.24452/sjer.28.1.4723.

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L’instructional design est un champ de recherche anglo-saxon s’intéressant aux aspects prescriptifs de la conception de l’enseignement, c’est-à-dire à la manière dont on peut organiser ce dernier pour qu’il soit le plus efficace possible. Cette note de synthèse, après avoir présenté les aspects terminologiques et historiques de ce champ, passe en revue les principaux modèles d’instructional design selon trois paradigmes: béhavioriste, cognitiviste et constructiviste. Son but est de rendre compte des principales évolutions de ces modèles en mettant en avant les principales idées sur l’enseignement qui leur sont sous-jacentes.

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Colas, Maxime, i Michel Deloizy. "Le Model Based Design pour l’apprentissage par conception guidée". J3eA 22 (2023): 1009. http://dx.doi.org/10.1051/j3ea/20231009.

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Cet article présente une démarche d’apprentissage par conception guidée reposant sur des techniques de prototypage rapide dans le domaine mécatronique. La pédagogie développée se veut intégrative et auto-contenue : elle ne nécessite pas de prérequis et apporte au fur et à mesure des besoins, l’ensemble des connaissances et compétences pluridisciplinaires nécessaires à la progression cohérente du projet de conception, tant d’un point de vue mécanique, programmation, qu’en termes de technique de contrôle-commande, le tout dans un volume horaire contraint. La ligne directrice employée vise à confronter de façon permanente, progressive et itérative, modèle simulé et système réel dans un objectif de dimensionnement de partie opérative, de validation de modèle et d’algorithmes de commande en tirant partie d’outils logiciels de contrôle/commande temps-réel, de synthèse de code et de simulation multiphysique.

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Kaine, Élisabeth. "Des expériences communautaires de mises en exposition en territoire inuit". Anthropologie et Sociétés 28, nr 2 (14.03.2005): 141–54. http://dx.doi.org/10.7202/010612ar.

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Résumé Créer est le mot clé des ateliers Design et culture matérielle, puisque la synthèse créative est un principe intégrateur pour la formation de l’identité. Il est de toute première importance de permettre aux élèves de s’inscrire dans l’histoire de la culture matérielle inuit contemporaine par la réalisation de leur propre projet. Concevoir un nouvel objet en s’inspirant de données reliées au passé de sa propre culture permet de véritablement saisir les particularités inhérentes à cet autre temps ; il s’agit en fait de créer pour comprendre, pour mieux se comprendre et pouvoir se projeter.

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Chaachoua, Hamid. "T4TEL : Un cadre de référence pour la formalisation et l’extension du modèle praxéologiqueT4TEL: A frame of reference for the formalization and extension of the praxeological model". Educação Matemática Pesquisa : Revista do Programa de Estudos Pós-Graduados em Educação Matemática 22, nr 4 (15.09.2020): 103–18. http://dx.doi.org/10.23925/1983-3156.2020v22i4p103-118.

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RésuméCe texte propose une synthèse de développement d’un cadre de référence T4TEL qui, à l’origine, a été développé pour répondre à des besoins de conception d’environnements informatiques. Nous présentons ses fondements, son intérêt et ses apports dans des recherches en didactique des mathématiques hors du champ informatique.Mots clés : environnement informatique, TATEL, didactique des mathématiques. AbstractThis paper describes a theoretical framework T4TEL development, that was originally developed to meet the design needs of IT environments. We present its foundations, its interest, and its contributions in research in didactics of mathematics out of the computer field.Keywords: IT environments, T4TEL, didactics of mathematics.

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Gagnon, Roxane, Sonia Guillemin, Rosalie Bourdages i José Ticon. "Produire spontanément un récit oral aux trois cycles de l’école obligatoire en Suisse romande : synthèse d’un projet de recherche-design". Repères, nr 68 (1.12.2023): 79–104. http://dx.doi.org/10.4000/reperes.6048.

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6

Lombard, François. "Conception et analyse de dispositifs d’investigation en biologie: comment conjuguer autonomie dans la validation scientifique, approfondissement conceptuel dans le paradigme et couverture curriculaire ?" Swiss Journal of Educational Research 35, nr 2 (26.09.2018): 295–318. http://dx.doi.org/10.24452/sjer.35.2.4913.

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L’investigation est un modèle pédagogique imposé en France et encouragé en Europe pour l’enseignement des sciences. Il est fondé sur la dévolution des questions aux élèves, mais cette exigence est souvent en tension avec la nécessité de couvrir le curriculum et de garantir que les élèves acquièrent des connaissances scientifiques approfondies. Nous avons conçu un dispositif d’investigation basé sur un espace d’écriture partagé en biologie au secondaire supérieur, développé durant 10 ans. Nous avons analysé quatre années pour en extraire une conceptualisation, une description abstraite et l’identification des variables pertinentes (complexité épistémique). Dans une approche méthodologique Design-Based-Research, nous avons analysé les traces des productions écrites des élèves, des questionnaires en fin d’année et un an après à l’université. Nous proposons notamment la distinction entre l’autorité pédagogique et l’autorité scientifique, ainsi que 27 recommandations de design éprouvées. Leur synthèse révèle l’interdépendance de trois variables: i) la responsabilité assumée par les élèves de produire chacun une part des savoirs, ii) le but commun d’approfondir les connaissances et iii) le rôle de ressources authentiques pour guider l’affinage conceptuel des questions.

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7

Rocque, Sylvie, Jacques Langevin, Hajer Chalghoumi i Abir Ghorayeb. "Accessibilité universelle et designs contributifs dans un processus évolutif". Développement Humain, Handicap et Changement Social 19, nr 3 (28.02.2022): 7–24. http://dx.doi.org/10.7202/1086810ar.

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L’accessibilité universelle est une préoccupation majeure des pays développés, particulièrement dans les villes. Cependant, on observe une grande confusion quant à la signification de ce concept dont la définition change d’un auteur à l’autre et dont aucune ne couvre toutes les dimensions identifiées par l’ensemble des textes. Il y a aussi de nombreuses propositions, plus ou moins articulées, de différents types de design visant son atteinte. Le Comité montréalais d’étude sur l’accessibilité universelle, qui comprend des chercheurs, des représentants de regroupements d’organismes communautaires, ainsi qu’une représentante de la Direction de la diversité sociale de la Ville de Montréal, a mené les travaux de clarification de ces concepts à la base de la présente synthèse. Ce texte propose une définition formelle de l’accessibilité universelle basée sur une méthode de sélection et d’analyse de contenu des références les plus pertinentes. Cette analyse cherchait à préciser au mieux la nature du concept, ses objets et contexte d’application, sa visée sociale, la population visée et un groupe ciblé en particulier, les conditions d’utilisation, ainsi que les critères généraux d’évaluation. La même démarche terminologique a été menée pour définir les types de design contributifs à l’accessibilité universelle et pour en proposer une classification dynamique dans un processus évolutif. Ces précisions terminologiques sont proposées comme fondement au développement d’une approche interdisciplinaire, multisectorielle et multidimensionnelle de l’accessibilité universelle. Enfin, les problèmes de son évaluation sont soulignés.

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Shi, Keyou, Yong Liu i Weizhang Liang. "An Extended ORESTE Approach for Evaluating Rockburst Risk under Uncertain Environments". Mathematics 10, nr 10 (16.05.2022): 1699. http://dx.doi.org/10.3390/math10101699.

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Rockburst is a severe geological disaster accompanied with the violent ejection of rock debris, which greatly threatens the safety of underground workers and equipment. This study aims to propose a novel multi-criteria decision-making (MCDM) approach for evaluating rockburst risk under uncertain environments. First, considering the heterogeneity of rock mass and complexity of geological environments, trapezoidal fuzzy numbers (TrFNs) are adopted to express initial indicator information. Thereafter, the superiority linguistic ratings of experts and a modified entropy weights model with TrFNs are used to calculate the subjective and objective weights, respectively. Then, comprehensive weights can be determined by integrating subjective and objective weights based on game theory. After that, the organísation, rangement et synthèse de données relarionnelles (ORESTE) approach is extended to obtain evaluation results in a trapezoidal fuzzy circumstance. Finally, the proposed approach is applied to assess rockburst risk in the Kaiyang phosphate mine. In addition, the evaluation results are compared with empirical methods and other trapezoidal fuzzy MCDM approaches. Results show that the proposed extended ORESTE approach is reliable for evaluating rockburst risk, and provides an effective reference for the design of prevention techniques.

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9

Dowierciał, Anna, Piotr Wilk, Wojciech Rypniewski, Tomasz Frączyk, Adam Jarmuła, Katarzyna Banaszak, Magdalena Dąbrowska, Joanna Cieśla i Wojciech Rode. "Crystal structures of thymidylate synthase from nematodes, Trichinella spiralis and Caenorhabditis elegans, as a potential template for species-specific drug design". Pteridines 24, nr 1 (1.06.2013): 87–91. http://dx.doi.org/10.1515/pterid-2013-0011.

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AbstractCrystal structures were solved of the binary complexes Trichinella spiralis and Caenorhabditis elegans thymidylate synthases with deoxyuridine monophosphate (dUMP), with crystals obtained by the vapor diffusion method in hanging drops. For the T. spiralis thymidylate synthase-dUMP complex, the diffraction data were collected at the BESSY Synchrotron to 1.9 Å resolution. The crystal belongs to the space group P1 with two dimers in the asymmetric unit (ASU). For the C. elegans TS-dUMP complex crystal, the diffraction data were collected at the BESSY Synchrotron to 2.48 Å resolution, and the crystal belongs to the space group P 32 2 1, with two monomers (one dimer) in the ASU. Structural comparisons were made of both structures and each of them with the corresponding mouse thymidylate synthase complex.

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Squires, Vicki. "Using the 3E Framework in Promoting Adult Learners’ Success in Online Environments". Alberta Journal of Educational Research 64, nr 2 (22.06.2018): 126–40. http://dx.doi.org/10.55016/ojs/ajer.v64i2.56381.

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The growth of technology has facilitated a rapid expansion of online learning opportunities in postsecondary education, where adult learners are availing themselves of these classes and programs. To facilitate the success of adult learners in online environments, instructors must consider the learning characteristics of adult learners and intentionally design courses that leverage their strengths while addressing their challenges. The purpose of this paper is to utilize the 3E framework to analyze the implementation of e-learning technologies in order to achieve those goals. In this conceptual paper, first the 3E framework is described, and then the literature on adult learning in online environments is presented using a qualitative meta-synthesis approach. The 3E framework is then applied to examine e-learning technologies to highlight the implications this lens may have in the design and implementation of these technologies. La croissance de la technologie a facilité l’expansion rapide des occasions d’apprentissage en ligne dans le monde de l’éducation postsecondaire, où les adultes se prévalent de ces cours et ces programmes. Afin de promouvoir la réussite des apprenants adultes dans ces environnements en ligne, les instructeurs doivent tenir compte des caractéristiques d’apprentissage des apprenants adultes et ensuite concevoir des cours qui exploitent leurs forces tout en abordant leurs points faibles. À cette fin, la présente recherche emploie le cadre 3E (en anglais enhance, extend, empower: améliorer, accroitre, autonomiser) pour analyser la mise en œuvre de l’apprentissage électronique. Cet article conceptuel commence par décrire le cadre 3E pour ensuite présenter, par une synthèse méta-analytique et qualitative, la recherche portant sur l’apprentissage par les adultes dans les environnements en ligne. Par la suite, le cadre 3E est appliqué à l’étude des technologies en ligne pour mettre en valeur les incidences que pourraient avoir cette perspective sur la conception et la mise en œuvre de ces technologies. Mots clés : apprentissage en ligne, apprenants adultes, éducation postsecondaire

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11

Scialpi, Giulia, i Nicolas Van Oost. "Nicolas Van Oost. Entre l'académie et la pratique professionnelle". lieuxdits, nr 23 (3.04.2023): 10–13. http://dx.doi.org/10.14428/ld.vi23.76803.

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Résumé. Nicolas Van Oost est architecte et ingénieur. En 1987, il démarre sa carrière au bureau d'Émile Verhaegen. Depuis 2016, il est chairman chez Archipelago. Un bureau d'étude qui s'engage dans des projets institutionnels et d'utilité publique dans les domaines de la santé, de l'éducation et de la recherche. En 1994, il commence sa mission à l'UCLouvain en tant que maître deconférences invité. Depuis 2015, il est professeur à LOCI et responsable de l'Atelier Institution et édifice et des cours Matières à construire, Gestion de projet et monde de l'édification. Il collabore aussi à l'atelier de projet d'architecture Synthèse. Depuis plus de six ans, il représente également l'UCLouvain à l'Ordre des architectes. Il est père de trois enfants, collectionneur d'art moderne et contemporain et il est passionné par l'aquarelle. Abstract. Nicolas Van Oost is an architect and engineer. He began his career at Emile Verhaegen's office in 1987. He has been chairman of archipelago since 2016. A design office that engages in institutional projects and projects of public utility in the fields of health, education, and research. He first joined UCLouvain as a guest lecturer in 1994. Since 2015, he has been a professor at LOCI, where he leads the Institution and Building workshop and the courses Materials to Build and Project management and the world of construction. He is also active in the Synthesis workshop. For over six years, he has been UCLouvain's representative to the Ordre des architectes (Order of Architects). The father of three children, he collects modern and contemporary art and is passionate about watercolor.

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Segawa, Yasutomo, Akiko Yagi, Katsuma Matsui i Kenichiro Itami. "Design und Synthese von Kohlenstoffnanoröhrensegmenten". Angewandte Chemie 128, nr 17 (18.02.2016): 5222–45. http://dx.doi.org/10.1002/ange.201508384.

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Saurav, Bhattacharya, Mitra Ray Nillohit, Chakraborty Mitun i Kumar Jana Nandan. "In-Silico Structure Based Drug Design of a Potent Inhibitor of Enzyme Lumazine Synthase- A Novel Therapeutic Target for Tuberculosis". Greener Journal of Biological Sciences 3, nr 8 (14.10.2013): 299–306. http://dx.doi.org/10.15580/gjbs.2013.8.100713890.

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Kozlowski, Marisa C., Norma J. Tom, Christopher T. Seto, Andrea M. Sefler i Paul A. Bartlett. "Chorismate-utilizing enzymes isochorismate synthase, anthranilate synthase, and p-aminobenzoate synthase: mechanistic insight through inhibitor design". Journal of the American Chemical Society 117, nr 8 (marzec 1995): 2128–40. http://dx.doi.org/10.1021/ja00113a002.

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Klaus, Maja, i Martin Grininger. "Engineering strategies for rational polyketide synthase design". Natural Product Reports 35, nr 10 (2018): 1070–81. http://dx.doi.org/10.1039/c8np00030a.

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Yuan, Changzhou, Hao Bin Wu, Yi Xie i Xiong Wen David Lou. "Gemischte Übergangsmetalloxide: Design, Synthese und energierelevante Anwendungen". Angewandte Chemie 126, nr 6 (13.01.2014): 1512–30. http://dx.doi.org/10.1002/ange.201303971.

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Jansen, Martin, i J. Christian Schön. "“Design” in der chemischen Synthese – eine Fiktion?" Angewandte Chemie 118, nr 21 (19.05.2006): 3484–90. http://dx.doi.org/10.1002/ange.200504510.

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Türk, Michael. "Design metalloxidischer Nanopartikel mittels kontinuierlicher hydrothermaler Synthese". Chemie Ingenieur Technik 90, nr 4 (26.01.2018): 436–42. http://dx.doi.org/10.1002/cite.201700082.

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Schmidberger, Jason W., Robert Schnell i Gunter Schneider. "Structural characterization of substrate and inhibitor binding to farnesyl pyrophosphate synthase fromPseudomonas aeruginosa". Acta Crystallographica Section D Biological Crystallography 71, nr 3 (26.02.2015): 721–31. http://dx.doi.org/10.1107/s1399004715001121.

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Locus PA4043 in the genome ofPseudomonas aeruginosaPAO1 has been annotated as coding for a farnesyl pyrophosphate synthase (FPPS). This open reading frame was cloned and expressed recombinantly inEscherichia coli. The dimeric enzyme shows farnesyl pyrophosphate synthase activity and is strongly inhibited by ibandronate and zoledronate, drugs that are presently in clinical use. The structures of the unliganded enzyme and complexes with the substrate geranyl diphosphate (GPP), the inhibitor ibandronate and two compounds obtained from a differential scanning fluorimetry-based screen of a fragment library were determined by X-ray crystallography to resolutions of better than 2.0 Å. The enzyme shows the typical α-helical fold of farnesyl pyrophosphate synthases. The substrate GPP binds in the S1 substrate site in an open conformation of the enzyme. In the enzyme–ibandronate complex three inhibitor molecules are bound in the active site of the enzyme. One inhibitor molecule occupies the allylic substrate site (S1) of each subunit, as observed in complexes of nitrogen-containing bisphosphonate inhibitors of farnesyl synthases from other species. Two (in subunitA) and one (in subunitB) additional ibandronate molecules are bound in the active site. The structures of the fragment complexes show two molecules bound in a hydrophobic pocket adjacent to the active site. This allosteric pocket, which has previously only been described for FPPS from eukaryotic organisms, is thus also present in enzymes from pathogenic prokaryotes and might be utilized for the design of inhibitors of bacterial FPPS with a different chemical scaffold to the highly charged bisphosphonates, which are less likely to pass bacterial membranes.

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Poulos, Thomas L., i Huiying Li. "Nitric oxide synthase and structure-based inhibitor design". Nitric Oxide 63 (luty 2017): 68–77. http://dx.doi.org/10.1016/j.niox.2016.11.004.

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Xie, Yonghui, Changyu Zhang, Zhihua Wang, Chao Wei, Ningjing Liao, Xin Wen, Congwei Niu, Long Yi, Zejian Wang i Zhen Xi. "Fluorogenic Assay for Acetohydroxyacid Synthase: Design and Applications". Analytical Chemistry 91, nr 21 (11.10.2019): 13582–90. http://dx.doi.org/10.1021/acs.analchem.9b02739.

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Harrap, K. R., A. L. Jackman, D. R. Newell, G. A. Taylor, L. R. Hughes i A. H. Calvert. "Thymidylate synthase: A target for anticancer drug design". Advances in Enzyme Regulation 29 (styczeń 1989): 161–79. http://dx.doi.org/10.1016/0065-2571(89)90099-x.

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Thomas, John Meurig. "Design, Synthese und In-situ-Charakterisierung neuer Feststoffkatalysatoren". Angewandte Chemie 111, nr 24 (16.12.1999): 3800–3843. http://dx.doi.org/10.1002/(sici)1521-3757(19991216)111:24<3800::aid-ange3800>3.0.co;2-1.

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Thomas, Fabian, i Oliver Kayser. "Improving CBCA synthase activity through rational protein design". Journal of Biotechnology 363 (luty 2023): 40–49. http://dx.doi.org/10.1016/j.jbiotec.2023.01.004.

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Biuković, Goran, Sandip Basak, Malathy Sony Subramanian Manimekalai, Sankaranarayanan Rishikesan, Manfred Roessle, Thomas Dick, Srinivasa P. S. Rao, Cornelia Hunke i Gerhard Grüber. "Variations of Subunit ε of the Mycobacterium tuberculosis F1FoATP Synthase and a Novel Model for Mechanism of Action of the Tuberculosis Drug TMC207". Antimicrobial Agents and Chemotherapy 57, nr 1 (22.10.2012): 168–76. http://dx.doi.org/10.1128/aac.01039-12.

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ABSTRACTThe subunit ε of bacterial F1FOATP synthases plays an important regulatory role in coupling and catalysis via conformational transitions of its C-terminal domain. Here we present the first low-resolution solution structure of ε ofMycobacterium tuberculosis(Mtε) F1FOATP synthase and the nuclear magnetic resonance (NMR) structure of its C-terminal segment (Mtε103–120).Mtε is significantly shorter (61.6 Å) than forms of the subunit in other bacteria, reflecting a shorter C-terminal sequence, proposed to be important in coupling processes via the catalytic β subunit. The C-terminal segment displays an α-helical structure and a highly positive surface charge due to the presence of arginine residues. Using NMR spectroscopy, fluorescence spectroscopy, and mutagenesis, we demonstrate that the new tuberculosis (TB) drug candidate TMC207, proposed to bind to the proton translocatingc-ring, also binds toMtε. A model for the interaction of TMC207 with both ε and thec-ring is presented, suggesting that TMC207 forms a wedge between the two rotating subunits by interacting with the residues W15 and F50 of ε and thec-ring, respectively. T19 and R37 of ε provide the necessary polar interactions with the drug molecule. This new model of the mechanism of TMC207 provides the basis for the design of new drugs targeting the F1FOATP synthase inM. tuberculosis.

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Hanson, Stephen E., i Jeffrey S. Kopstein. "Regime Type and Diffusion in Comparative Politics Methodology". Canadian Journal of Political Science 38, nr 1 (marzec 2005): 69–99. http://dx.doi.org/10.1017/s0008423905050043.

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Abstract.In recent years, several prominent political scientists have argued that quantitative and qualitative methodologies should be seen as united by a single logic of scientific inference. Just exactly how this reconciliation of quantitative and qualitative methodological approaches should be effected in practice, however, remains highly contentious. For all its promise, the project of uniting quantitative and qualitative methods in political science has thus reached something of an impasse. Participants on both sides of the quantitative/qualitative debate are convinced that this methodological divide should eventually be transcended, but few have abandoned the conviction that their preferred approach sets the standard by which progress in this endeavor should be judged. Evidently, we still lack consensus on precisely where the distinctive strengths of each methodological approach lie, and how these strengths can be combined effectively in systematic investigations of the political world. In this essay, we argue that a satisfactory synthesis of quantitative and qualitative methods for making causal inferences in comparative politics depends upon the resolution of a prior theoretical problem at the stage of research design: establishing a typology of political regimes and accounting for the mechanisms of their reproduction and diffusion over time and space.Résumé.Ces dernières années, plusieurs politologues éminents ont soutenu qu'il faudrait considérer les méthodologies quantitative et qualitative comme étant unies par une même logique de déduction scientifique. Comment réaliser cette réconciliation des approches quantitative et qualitative dans la pratique demeure cependant un sujet hautement contesté. Tout prometteur qu'il soit, le projet d'unifier les méthodes quantitative et qualitative en science politique se retrouve en fait dans une impasse. Les participants des deux côtés du débat quantitatif/qualitatif sont persuadés qu'il faudra un jour transcender cette fracture méthodologique, mais ils sont peu nombreux à avoir abandonné la conviction que l'approche qu'ils privilégient établit la norme qui permettra d'évaluer les progrès accomplis. Il est évident qu'il n'y a pas encore de consensus quant aux forces respectives précises de chaque méthode, ni sur la manière de les combiner efficacement pour procéder à des études systématiques du monde politique. Dans cet article, nous avançons qu'une synthèse satisfaisante des méthodes quantitative et qualitative pour arriver à des déductions causales en politique comparée exige qu'on s'emploie à résoudre d'abord un problème théorique à l'étape de la conception de la recherche, à savoir l'établissement d'une typologie des régimes politiques et l'inventaire des mécanismes de leur reproduction et de leur diffusion dans l'espace et dans le temps.

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Payne, Richard J., Esther M. M. Bulloch, Andrew D. Abell i Chris Abell. "Design and synthesis of aromatic inhibitors of anthranilate synthase". Organic & Biomolecular Chemistry 3, nr 20 (2005): 3629. http://dx.doi.org/10.1039/b510633h.

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Holden, Jeffrey K., Soosung Kang, Scott A. Hollingsworth, Huiying Li, Nathan Lim, Steven Chen, He Huang i in. "Structure-Based Design of Bacterial Nitric Oxide Synthase Inhibitors". Journal of Medicinal Chemistry 58, nr 2 (6.01.2015): 994–1004. http://dx.doi.org/10.1021/jm501723p.

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Babu, Boga Ramesh, i Owen W. Griffith. "Design of isoform-selective inhibitors of nitric oxide synthase". Current Opinion in Chemical Biology 2, nr 4 (styczeń 1998): 491–500. http://dx.doi.org/10.1016/s1367-5931(98)80125-7.

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Krall, Jordan A., Peter J. Rutledge i Jack E. Baldwin. "Design and synthesis of an isopenicillin N synthase mimic". Tetrahedron 61, nr 1 (styczeń 2005): 137–43. http://dx.doi.org/10.1016/j.tet.2004.10.041.

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Payne, Richard J., Miguel D. Toscano, Esther M. M. Bulloch, Andrew D. Abell i Chris Abell. "Design and synthesis of aromatic inhibitors of anthranilate synthase". Organic & Biomolecular Chemistry 3, nr 12 (2005): 2271. http://dx.doi.org/10.1039/b503802b.

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Kirsch, Peer, i Matthias Bremer. "Nematische Flüssigkristalle für Aktiv-Matrix-Displays: Design und Synthese". Angewandte Chemie 112, nr 23 (1.12.2000): 4384–405. http://dx.doi.org/10.1002/1521-3757(20001201)112:23<4384::aid-ange4384>3.0.co;2-s.

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Schlachter, Caleb R., Vincent Klapper, Taylor Radford i Maksymilian Chruszcz. "Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase". Biological Chemistry 400, nr 12 (18.12.2019): 1567–81. http://dx.doi.org/10.1515/hsz-2019-0106.

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Abstract Aspergillus fumigatus is a ubiquitous fungus that is not only a problem in agriculture, but also in healthcare. Aspergillus fumigatus drug resistance is becoming more prominent which is mainly attributed to the widespread use of fungicides in agriculture. The fungi-specific 2-methylcitrate cycle is responsible for detoxifying propionyl-CoA, a toxic metabolite produced as the fungus breaks down proteins and amino acids. The enzyme responsible for this detoxification is 2-methylcitrate synthase (mcsA) and is a potential candidate for the design of new anti-fungals. However, mcsA is very similar in structure to human citrate synthase (hCS) and catalyzes the same reaction. Therefore, both enzymes were studied in parallel to provide foundations for design of mcsA-specific inhibitors. The first crystal structures of citrate synthase from humans and 2-methylcitrate synthase from A. fumigatus are reported. The determined structures capture various conformational states of the enzymes and several inhibitors were identified and characterized. Despite a significant homology, mcsA and hCS display pronounced differences in substrate specificity and cooperativity. Considering that the active sites of the enzymes are almost identical, the differences in reactions catalyzed by enzymes are caused by residues that are in the vicinity of the active site and influence conformational changes of the enzymes.

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34

Nguyen, Stephanie, Blagojce Jovcevski, Tara L. Pukala i John B. Bruning. "Structural insights into the antifungal drug target guanosine monophosphate synthase from Aspergillus fumigatus". Acta Crystallographica Section D Structural Biology 78, nr 2 (26.01.2022): 248–59. http://dx.doi.org/10.1107/s2059798321012031.

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Purine biosynthesis is a fundamental cellular process that sustains life by maintaining the intracellular pool of purines for DNA/RNA synthesis and signal transduction. As an integral determinant of fungal survival and virulence, the enzymes in this metabolic pathway have been pursued as potential antifungal targets. Guanosine monophosphate (GMP) synthase has been identified as an attractive target as it is essential for virulence in the clinically prominent fungal pathogens Aspergillus fumigatus, Candida albicans and Cryptococcus neoformans. However, a lack of structural information on GMP synthase has hindered drug-design efforts. Here, the first structure of a GMP synthase of fungal origin, that from A. fumigatus (at 2.3 Å resolution), is presented. Structural analysis of GMP synthase shows a distinct absence of the D1 dimerization domain that is present in the human homologue. Interestingly, A. fumigatus GMP synthase adopts a dimeric state, as determined by native mass spectrometry and gel-filtration chromatography, in contrast to the monomeric human homologue. Analysis of the substrate-binding pockets of A. fumigatus GMP synthase reveals key differences in the ATP- and XMP-binding sites that can be exploited for species-specific inhibitor drug design. Furthermore, the inhibitory activities of the glutamine analogues acivicin (IC50 = 16.6 ± 2.4 µM) and 6-diazo-5-oxo-L-norleucine (IC50 = 29.6 ± 5.6 µM) against A. fumigatus GMP synthase are demonstrated. Together, these data provide crucial structural information required for specifically targeting A. fumigatus GMP synthase for future antifungal drug-discovery endeavours.

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Wu, Chengjun, Jinghan Luo, Mengtong Wu, Fanzhen Meng, Zhiqiang Cai, Yu Chen i Tiemin Sun. "Design, Synthesis and Biological Evaluation of Anti-tuberculosis Agents based on Bedaquiline Structure". Medicinal Chemistry 16, nr 5 (7.08.2020): 703–14. http://dx.doi.org/10.2174/1573406415666190613094433.

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Background: Bedaquiline is a novel anti-tuberculosis drug that inhibits Mycobacterial ATP synthase. However, studies have found that bedaquiline has serious side effects due to high lipophilicity. Recently, the complete structure of ATP synthase was first reported in the Journal of Science. Objective: The study aimed to design, synthesise and carry out biological evaluation of antituberculosis agents based on the structure of bedaquiline. Methods: The mode of action of bedaquiline and ATP synthase was determined by molecular docking, and a series of low lipophilic bedaquiline derivatives were synthesized. The inhibitory activities of bedaquiline derivatives towards Mycobacterium phlei 1180 and Mycobacterium tuberculosis H37Rv were evaluated in vitro. A docking study was carried out to elucidate the structureactivity relationship of the obtained compounds. The predicted ADMET properties of the synthesized compounds were also analyzed. Results: The compounds 5c3, 6a1, and 6d3 showed good inhibitory activities (MIC=15.62 ug.mL-1). At the same time, the compounds 5c3, 6a1, and 6d3 also showed good drug-like properties through molecular docking and ADMET properties prediction. Conclusion: The results of in vitro anti-tuberculosis activity assays, docking studies and ADMET predictions indicate that the synthesized compounds have potential antifungal activity, with compounds 6a1 being further optimized and developed as lead compounds.

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Inoue, Tsuyoshi, Yasushi Kai i Yoshihiro Urade. "Structure-Based Inhibitor Design of Human Hematopoietic Prostaglandin D Synthase". Journal of Synthetic Organic Chemistry, Japan 63, nr 7 (2005): 739–45. http://dx.doi.org/10.5059/yukigoseikyokaishi.63.739.

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Dilly, Sébastien, Linda J. Roman, Nicolas Bogliotti, Juan Xie, Eric Deprez i Anny Slama-Schwok. "Design of Light-Sensitive Triggers for Endothelial NO-Synthase Activation". Antioxidants 9, nr 2 (21.01.2020): 89. http://dx.doi.org/10.3390/antiox9020089.

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A specific light trigger for activating endothelial Nitric Oxide-Synthase (eNOS) in real time would be of unique value to decipher cellular events associated with eNOS activation or to generate on demand cytotoxic levels of NO at specific sites for cancer research. We previously developed novel tools called nanotriggers (NT), which recognized constitutive NO-synthase, eNOS or neuronal NOS (nNOS), mainly via their 2’ phosphate group which is also present in NADPH in its binding site. Laser excitation of NT1 bound to eNOS triggered recombinant NOS activity and released NO. We recently generated new NTs carrying a 2’ or 3’ carboxylate group or two 2’ and 3’ carboxylate moieties replacing the 2’ phosphate group of NADPH. Among these new NT, only the 3’ carboxylate derivative released NO from endothelial cells upon laser activation. Here, Molecular Dynamics (MD) simulations showed that the 3’ carboxylate NT formed a folded structure with a hydrophobic hub, inducing a good stacking on FAD that likely drove efficient activation of nNOS. This NT also carried an additional small charged group which increased binding to e/nNOS; fluorescence measurements determined a 20-fold improved affinity upon binding to nNOS as compared to NT1 affinity. To gain in specificity for eNOS, we augmented a previous NT with a “hook” targeting variable residues in the NADPH site of eNOS. We discuss the potential of exploiting the chemical diversity within the NADPH site of eNOS for reversal of endothelial dysfunction in cells and for controlled generation of cytotoxic NO-derived species in cancer tissues.

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Hardy, L., J. Finer-Moore, W. Montfort, M. Jones, D. Santi i R. Stroud. "Atomic structure of thymidylate synthase: target for rational drug design". Science 235, nr 4787 (23.01.1987): 448–55. http://dx.doi.org/10.1126/science.3099389.

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Jones, Terence R., Michael D. Varney, Stephen E. Webber, Kathleen K. Lewis, Gifford P. Marzoni, Cindy L. Palmer, Vinit Kathardekar i in. "Structure-Based Design of Lipophilic Quinazoline Inhibitors of Thymidylate Synthase". Journal of Medicinal Chemistry 39, nr 4 (styczeń 1996): 904–17. http://dx.doi.org/10.1021/jm9502652.

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Stout, Thomas J., Donatella Tondi, Marcella Rinaldi, Daniela Barlocco, P. Pecorari, Daniel V. Santi, Irwin D. Kuntz, Robert M. Stroud, Brian K. Shoichet i M. Paola Costi. "Structure-Based Design of Inhibitors Specific for Bacterial Thymidylate Synthase†,‡". Biochemistry 38, nr 5 (luty 1999): 1607–17. http://dx.doi.org/10.1021/bi9815896.

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Esra Önen, F., Yap Boum, Claire Jacquement, Maria Vittoria Spanedda, Nada Jaber, Daniel Scherman, Hannu Myllykallio i Jean Herscovici. "Design, synthesis and evaluation of potent thymidylate synthase X inhibitors". Bioorganic & Medicinal Chemistry Letters 18, nr 12 (czerwiec 2008): 3628–31. http://dx.doi.org/10.1016/j.bmcl.2008.04.080.

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Kourounakis, Angeliki P., Alexios N. Matralis i Anastasios Nikitakis. "Design of more potent squalene synthase inhibitors with multiple activities". Bioorganic & Medicinal Chemistry 18, nr 21 (listopad 2010): 7402–12. http://dx.doi.org/10.1016/j.bmc.2010.09.008.

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Diaz, Juan E., Chun-Shi Lin, Kazuyoshi Kunishiro, Birte K. Feld, Sara K. Avrantinis, Jonathan Bronson, John Greaves, Jeffery G. Saven i Gregory A. Weiss. "Computational design and selections for an engineered, thermostable terpene synthase". Protein Science 20, nr 9 (2.08.2011): 1597–606. http://dx.doi.org/10.1002/pro.691.

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Schlitzer, Martin, i Isabel Sattler. "Design, Synthese und Prüfung modular aufgebauter disubstratanaloger Hemmstoffe der Farnesyltransferase". Angewandte Chemie 111, nr 13-14 (12.07.1999): 2150–52. http://dx.doi.org/10.1002/(sici)1521-3757(19990712)111:13/14<2150::aid-ange2150>3.0.co;2-m.

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Chen, Qi, Ji-Wei Zhang, Lu-Lu Chen, Jun Yang, Xin-Ling Yang, Yun Ling i Qing Yang. "Design and synthesis of chitin synthase inhibitors as potent fungicides". Chinese Chemical Letters 28, nr 6 (czerwiec 2017): 1232–37. http://dx.doi.org/10.1016/j.cclet.2017.03.030.

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Hoppen, Sabine, Ulrich Emde, Thorsten Friedrich, Lutz Grubert i Ulrich Koert. "Hybridnaturstoffe: Design, Synthese und biologische Untersuchung von Chinon-Annonin-Acetogeninen". Angewandte Chemie 112, nr 12 (16.06.2000): 2181–84. http://dx.doi.org/10.1002/1521-3757(20000616)112:12<2181::aid-ange2181>3.0.co;2-2.

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Toshima, Kazunobu, Hiromi Ouchi, Yoriko Okazaki, Takaaki Kano, Makoto Moriguchi, Shuichi Matsumura i Akira Asai. "Nichtnatürliche Anthrachinon-Kohlenhydrat-Hybride: Design, Synthese, DNA-Bindung und Cytotoxizität". Angewandte Chemie 109, nr 24 (15.12.1997): 2864–66. http://dx.doi.org/10.1002/ange.19971092409.

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Costi, M. Paola. "Thymidylate synthase inhibition: A structure-based rationale for drug design". Medicinal Research Reviews 18, nr 1 (styczeń 1998): 21–42. http://dx.doi.org/10.1002/(sici)1098-1128(199801)18:1<21::aid-med2>3.0.co;2-u.

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Saez Cabodevilla, Jaione, Anne Volbeda, Olivier Hamelin, Jean-Marc Latour, Océane Gigarel, Martin Clémancey, Claudine Darnault i in. "Design of specific inhibitors of quinolinate synthase based on [4Fe–4S] cluster coordination". Chemical Communications 55, nr 26 (2019): 3725–28. http://dx.doi.org/10.1039/c8cc09023h.

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Wojciechowski, Marek, Sławomir Milewski, Jan Mazerski i Edward Borowski. "Glucosamine-6-phosphate synthase, a novel target for antifungal agents. Molecular modelling studies in drug design." Acta Biochimica Polonica 52, nr 3 (4.08.2005): 647–53. http://dx.doi.org/10.18388/abp.2005_3425.

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Fungal infections are a growing problem in contemporary medicine, yet only a few antifungal agents are used in clinical practice. In our laboratory we proposed the enzyme L-glutamine: D-fructose-6-phosphate amidotransferase (EC 2.6.1.16) as a new target for antifungals. The structure of this enzyme consists of two domains, N-terminal and C-terminal ones, catalysing glutamine hydrolysis and sugar-phosphate isomerisation, respectively. In our laboratory a series of potent selective inhibitors of GlcN-6-P synthase have been designed and synthesised. One group of these compounds, including the most studied N3-(4-methoxyfumaroyl)-l-2,3-diaminopropanoic acid (FMDP), behave like glutamine analogs acting as active-site-directed inactivators, blocking the N-terminal, glutamine-binding domain of the enzyme. The second group of GlcN-6-P synthase inhibitors mimic the transition state of the reaction taking place in the C-terminal sugar isomerising domain. Surprisingly, in spite of the fact that glutamine is the source of nitrogen for a number of enzymes it turned out that the glutamine analogue FMDP and its derivatives are selective against GlcN-6-P synthase and they do not block other enzymes, even belonging to the same family of glutamine amidotransferases. Our molecular modelling studies of this phenomenon revealed that even within the family of related enzymes substantial differences may exist in the geometry of the active site. In the case of the glutamine amidotransferase family the glutamine binding site of GlcN-6-P synthase fits a different region of the glutamine conformational space than other amidotransferases. Detailed analysis of the interaction pattern for the best known, so far, inhibitor of the sugar isomerising domain, namely 2-amino-2-deoxy-D-glucitol-6-phosphate (ADGP), allowed us to suggest changes in the structure of the inhibitor that should improve the interaction pattern. The novel ligand was designed and synthesised. Biological experiments confirmed our predictions. The new compound named ADMP is a much better inhibitor of glucosamine-6-phosphate synthase than ADGP.

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