Bibliographies thématiques / DRUG DESIGNING

Littérature scientifique sur le sujet « DRUG DESIGNING »

Auteur : Grafiati
Publié le 11 septembre 2023

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Articles de revues sur le sujet "DRUG DESIGNING"

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Sehgal, Vijay Kumar, Supratik Das et Anand Vardhan. « Computer Aided Drug Designing ». International Journal of Medical and Dental Sciences 6, no 1 (1 janvier 2017) : 1433. http://dx.doi.org/10.18311/ijmds/2017/18804.

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Designing of drugs and their development are a time and resource consuming process. There is an increasing effort to introduce the role of computational approach to chemical and biological space in order to organise the design and development of drugs and their optimisation. The role of Computer Aided Drug Designing (CADD) are nowadays expressed in Nanotechnology, Molecular biology, Biochemistry etc. It is a diverse discipline where various forms of applied and basic researches are interlinked with each other. Computer aided or in Silico drug designing is required to detect hits and leads. Optimise/ alter the absorption, distribution, metabolism, excretion and toxicity profile and prevent safety issues. Some commonly used computational approaches include ligand-based drug design, structure-based drug design, and quantitative structure-activity and quantitative structure-property relationships. In today's world, due to an avid interest of regulatory agencies and, even pharmaceutical companies in advancing drug discovery and development process by computational means, it is expected that its power will grow as technology continues to evolve. The main purpose of this review article is to give a brief glimpse about the role Computer Aided Drug Design has played in modern medical science and the scope it carries in the near future, in the service of designing newer drugs along with lesser expenditure of time and money.
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Sana, F., J. Ayesha, F. Talath et H. Sharequa. « Computational Drug Designing of Anticancer Drugs ». International Journal for Pharmaceutical Research Scholars 7, no 2 (2018) : 58–70. http://dx.doi.org/10.31638/ijprs.v7.i2.00032.

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Sehgal, Vijay Kumar, Supratik Das et Anand Vardhan. « Computer Aided Drug Designing ». International Journal of Medical and Dental Sciences 6, no 1 (1 janvier 2017) : 1433. http://dx.doi.org/10.19056/ijmdsjssmes/2017/v6i1/125571.

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Lambert, Bruce L., Swu-Jane Lin et HiangKiat Tan. « Designing Safe Drug Names ». Drug Safety 28, no 6 (2005) : 495–512. http://dx.doi.org/10.2165/00002018-200528060-00003.

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Gibson, T. P. « Designing Dialysis Drug Studies ». International Journal of Artificial Organs 8, no 2 (mars 1985) : 69–70. http://dx.doi.org/10.1177/039139888500800202.

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Kaur, Navneet, Mymoona Akhter et Chhavi Singla. « Drug designing : Lifeline for the drug discovery and development process ». Research Journal of Chemistry and Environment 26, no 8 (25 juillet 2022) : 173–79. http://dx.doi.org/10.25303/2608rjce1730179.

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Drug discovery and development field has entered into a revolutionary phase with the introduction of Computer Aided Drug Designing (CADD) tools in the designing and development of new drugs. Traditional drug discovery and designing is a tedious, expensive and time-consuming process. Pharmaceutical industries spend billions of dollars to launch a potential drug candidate into the drug market. It takes 15-20 years of research to discover a new drug candidate. The advancements in the Computer Aided Drug Designing techniques have significantly contributed towards lowering the cost and time involved in new drug discovery. Different types of approaches are used to find out the potential drug candidates. Numerous compounds have been successfully discovered and launched into the market using computational tools. Various novel software-based methods like Structure- Based Drug Designing (SBDD), Ligand-Based Drug Designing (LBDD), Pharmacophore Mapping and Fragment-Based Drug Designing (FBDD) are considered as powerful tools for determining the pharmacokinetics, pharmacodynamics and structure activity relationship between target protein and its ligand. These tools provide valuable information about experimental findings and the mechanism of action of drug molecules. This has greatly expedited the discovery of promising drug candidates by sidestepping the lengthy steps involved in the synthesis of unnecessary compounds.
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BODOR, NICHOLAS. « Designing Safer Ophthalmic Drugs by Soft Drug Approaches ». Journal of Ocular Pharmacology and Therapeutics 10, no 1 (janvier 1994) : 3–15. http://dx.doi.org/10.1089/jop.1994.10.3.

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R, Noor. « A Short Note on the General Aspects of Drug Designing ». Open Access Journal of Microbiology & ; Biotechnology 6, no 1 (2021) : 1–4. http://dx.doi.org/10.23880/oajmb-16000184.

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Emerging and re-emerging diseases are expanding round the globe which drew the mass public health in dreadful condition. Microbial resistance to drugs is a complicated issue for the failure of treatment of a variety of diseases. In this circumstance, designing of appropriate drug(s) is essential which usually involves the computational modeling and simulation followed by cell culture/ animal model experiments, ending up to clinical trials. Current review briefly focused on the general aspects of drug manufacturing; and a short discussion on the fine tune basis of drug designing grounded on the previously published literature.
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Mullasseril, Abhilash. « Drug Designing An Ayurvedic Perspective ». IOSR Journal of Pharmacy (IOSRPHR) 3, no 4 (mai 2013) : 29–33. http://dx.doi.org/10.9790/3013-034202933.

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Reddy, Nageswara Rao. « Medicinal Chemistry and Drug Designing ». Journal of Medicinal Chemistry and Toxicology 1, no 1 (21 juillet 2016) : 15–16. http://dx.doi.org/10.15436/2575-808x.16.1002.

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Thèses sur le sujet "DRUG DESIGNING"

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Lundberg, Pontus. « Designing Polymers for Biological Interfaces - From Antifouling to Drug Delivery ». Doctoral thesis, KTH, Ytbehandlingsteknik, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-26413.

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Unspecific interactions, at the interface between a synthetic material and an aqueous biological environment, leading to irreversible protein adsorption can cause to undesired consequences. These include fouling of a boat hull or a triggered immune response. Thus, stealthy materials are a topic that has generated a great deal of interest in the scientific community. This work deals with the design of networks, nanoparticles, and surfaces containing poly(ethylene glycol) (PEG), known for its resistance to protein adsorption and non-toxic nature. Initially, PEG-based networks, hydrogels, were synthesized using photoinduced thiol-ene chemistry in order to afford coatings targeted for marine antifouling applications. By varying the length of the PEG chain, curing chemistry, cross-linker as well as hydrolytical stability, a library of hydrogel coatings was produced. The coatings were subsequently characterized with respect to curing efficiency, thermal and mechanical properties, and aqueous stability. Furthermore, the antifouling properties of coatings were evaluated using in vitro tests with proteins, marine bacteria, and diatoms. As a final test the coatings were evaluated in a four month field test. It was found that coatings comprising longer PEG chains displayed enhanced antifouling performance, compared to shorter PEGs. In addition, the choice of cross-linker, curing chemistry, and hydrolytical stability also affected the properties to a great extent. This thesis further deals with the design of amphiphilic linear dendritic hybrids, with PEG as the hydrophilic block. Using non-toxic 2,2-bis(methylol) propionic acid (bis-MPA) based dendrons, bearing click functional cores (alkyne or allyl) and peripheral hydroxyl groups, as macrointitiators for ring-opening polymerization of ε-caprolactone, a library of star branched materials was afforded. As a final step, click functional (azide or thiol) PEGs were attached using copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) or thiol-ene click chemistry. The size of the dendrons was varied from generation 0-4, along with variation of both poly(ε-caprolactone) (PCL) length and PEG length. The materials were designed in order to allow a study of the impact of the dendron generation. Finally, the hybrid materials were used for the preparation of micelles, as well as for the formation of honeycomb membranes. The micelles critical micelle concentration, size and drug loading capacity were shown to be highly dependent on the generation of the dendron. The generation of the dendron also had a profound effect on the ability of the hybrid materials to form ordered honeycomb membranes, and hybrid materials of the 3rd generation yielded the most highly ordered membranes.
Ickespecifika interaktioner vid gränsytan, mellan ett syntetiskt material och en vattenbaserad biologisk miljö, kan leda till irreversibel adsorption av proteiner. Detta kan i sin tur leda till oönskade följdeffekter, såsom beväxning på båtskrov eller trigga en immunologisk reaktion. För att motverka dessa effekter har forskare utvecklat så kallade smygmaterial. Denna avhandling behandlar design av nätverk, nanopartiklar och ytor innehållande poly(etylenglykol) (PEG), som är känt för sina smygegenskaper och för att vara icke-toxiskt. Initialt behandlar avhandlingen PEG-baserade nätverk, hydrogeler, syntetiserade med fotoinitierad tiol-enekemi, för användning som beväxningsavvisande beläggningar för marina applikationer. Genom att variera olika parametrar, såsom längden på PEG-kedjan, härdningskemin, tvärbindaren samt den hydrolytiska stabiliteten, byggdes ett bibliotek av hydrogelbeläggningar upp. Hydrogelbeläggningarna karaktäriserades sedan med avseende på härdningseffektivitet, termiska och mekaniska egenskaper, samt hydrolytisk stabilitet. Vidare studerades beläggningarnas avvisande förmåga mot proteiner, bakterier samt kiselalger. Slutligen studerades ytbeläggningarna i ett fyra månader långt fälttest. Av testerna framgick att längre PEG-kedjor gav beläggningar med bättre avvisande förmåga. Dessutom framgick att valet av tvärbindare, härdningskemi samt hydrolytisk stabilitet var av betydelse för beläggningarnas effektivitet. Denna avhandling behandlar vidare design av amfifila linjära dendritiska hybridmaterial, med PEG som den hydrofila delen. Genom att använda icke-toxiska 2,2-bis(metylol)propionsyrabaserade dendroner, med en klickfunktionalitet i kärnan (alkyne eller allyl) och perifera hydroxylgrupper, som makroinitiatorer för ringöppningspolymerisation av ε-kaprolakton byggdes ett bibliotek av material upp. För att göra materialen amfifila, kopplades klickfunktionella PEG-kedjor (azid eller tiol) till kärnan med koppar(I)-katalyserad azid-alkyn cykloadditionskemi alternativt tiol-enekemi. Storleken på dendronerna varierades från generation 0-4, dessutom varierades längden på både poly(ε-kaprolakton)- och PEG-kedjorna. Materialen designades så att inverkan av dendrongenerationen kunde studeras. Slutligen användes dessa hybridmaterial för att framställa miceller samt isoporösa filmer. Micellernas kritiska micellbildningskoncentration, storlek samt förmåga att laddas med läkemedel visade sig vara mycket beroende av dendrongenerationen. Dendrongenerationen visade sig vidare även ha stor inverkan i hybridmaterialens förmåga att självorganisera sig till en isoporös struktur och material av tredje generationen gav de mest välordnade filmerna.
QC 20101125
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Engstrand, Johanna. « Designing star-like block-copolymers as compartmentalized nanostructures for drug delivery applications ». Thesis, Uppsala University, Department of Materials Chemistry, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-119971.

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This thesis describes syntheses and characterization of star-like amphiphilic block copolymers consisting of poly(ethylene glycol) (PEG) as the hydrophilic block,polycarbonate as the hydrophobic block and an amine-containing dendrimer as the core molecule. The macromolecules were synthesized by either a convergent or adivergent approach that includes tandem click reactions and ring opening polymerizations (ROP) of methyl trimethyl carbonates (MTC) with differentfunctionalities. The ROP of MTC monomers was performed using organocatalysts that allow mild reaction condition and reasonable molecular weight distribution(PDI~1.3). These synthetic approaches provide the resultant polymers with three different conformations, which are; mikto-arm type, comb-block with short PEGbrushes, and linear block with long PEG chain. The star-like polymers that were synthesized were all water soluble and most of them formed nano aggregates inwater. Different morphologies were observed in AFM study depending on the polymer conformation. Interestingly, some of them had indications pointing towards alower critical solution temperature.

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Guillet-Nicolas, Rémy. « Designing ordered mesoporous materials for MRI cell tracking and oral drug delivery applications ». Thesis, Université Laval, 2014. http://www.theses.ulaval.ca/2014/30515/30515.pdf.

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Parmi les récentes découvertes dans le monde des matériaux, les silices mésoporeuses ordonnées (SMO) ont suscité un intérêt considérable, notamment grâce à leurs perspectives d’application dans de nombreux domaines tels que le biomédical ou les technologies de séparation. Un tel engouement s’explique par la nature unique de leurs propriétés. En effet, les SMO possèdent en général de grandes surfaces spécifiques, de grands volumes poreux, des tailles de pores ajustables, des surfaces aisément modifiables, ainsi que des tailles et morphologies de particules adaptables. L’objectif principal de ce doctorat est donc d’utiliser au mieux ces propriétés pour synthétiser et caractériser de nouveaux systèmes ayant un potentiel d’application en imagerie par résonnance magnétique (IRM) et en relargage contrôlé de médicaments par voie orale. Les premières et secondes parties de ce travail (chapitres 4 et 5) portent sur l’étude des paramètres de synthèse des SMO de type SBA-15 et KIT-6 ainsi que sur leurs effets sur les propriétés poreuses obtenues après calcination. Les résultats présentés montrent toute l’importance de bien contrôler cette porosité afin de caractériser correctement les différentes structures et topologies poreuses accessibles. La troisième et la quatrième partie de cette thèse (chapitres 6 et 7) visent à concevoir et évaluer le potentiel de nouveaux agents de contraste (AC) positifs pour l’IRM basés sur des nanoparticules (Nps) de MCM-41 et MCM-48 fonctionnalisées avec des ions paramagnétiques tels que le gadolinium (Gd) ou le manganèse (Mn). Les résultats de ces études démontrent la supériorité des réseaux poreux 3-D comme supports pour l’insertion d’atomes paramagnétiques, utilisés pour bonifier le signal en IRM. Les Nps de MCM-48 dopées avec du Gd ou du Mn améliorent significativement la relaxivité des protons d’hydrogène dans l’eau tout en conservant un rapport r2/r1 proche de l’unité (1.5 – 2), confirmant leur performance en tant qu’AC positifs. Par ailleurs, l’utilisation de nombreuses techniques de caractérisation et de tests in vitro ont permis de délimiter clairement le potentiel effectif ainsi que les limitations de ces Nps pour des études de traçage cellulaire. La dernière partie de ce travail (chapitre 8) se concentre sur le greffage d’une protéine succinylée, la β-lactoglobuline, sur des Nps de MCM-48 fonctionnalisées afin de développer une nouvelle plateforme de relargage contrôlé de médicaments par voie orale. Les résultats obtenus avec ce système nano-conjugué et nutraceutique montrent un bon contrôle du relargage en fonction du pH ainsi qu’une bonne biocompatibilité et une excellente stabilité colloïdale dans un milieu physiologique. L’utilisation de cette protéine bon marché représente une alternative potentielle à l’utilisation des bio-polymères classiques.
Among recent discoveries in material science, ordered mesoporous silica (OMS) have been in the limelight and attracted considerable attention because of their prospects of application, especially in the biomedical field and separation technologies. Such growing interest is explained by their unique physico-chemical properties. Indeed, OMS usually exhibit high specific surface areas, high pore volumes, adjustable pore sizes, ease of surface functionalization and customizable particle size and shape. The main objective of this Ph.D. thesis is to use these properties in order to design and characterize novel systems with potential applications in magnetic resonance imaging (MRI) and/or oral drug delivery. The first and second parts of this project (chapters 4 and 5) deal with SBA-15 and KIT-6 materials and the effects of the different synthesis parameters on the porosity features of the structures, obtained after calcination. The results showed that it is of prime interest to thoroughly and accurately characterize the porosity of these silicas in order to correctly assess their porous topologies. Such knowledge could be of substantial importance for high-tech applications of OMS. The third and fourth part of this thesis (chapters 6 and 7) are aimed to design, characterize and evaluate the potential of novel positive contrast agents (CA) for MRI based on MCM-41 and MCM-48 nanoparticles (Nps) functionalized with paramagnetic ions such as gadolinium (Gd) or manganese (Mn). The results reported in these studies demonstrate the superiority of 3-D pore networks as a host for the insertion of paramagnetic atoms used to enhance the signal in MRI. Also Gd and Mn loaded MCM-48 Nps provide a significant increase in 1H proton longitudinal relaxivity while maintaining low r2/r1 ratio (1.5 – 2) in water. Furthermore, various modern techniques and in vitro tests were used to clearly delineate the true potential and limitations of these inorganic contrast agents for cellular and in vivo tracking studies. The last part of this work (chapter 8) is focused on the binding of a succinylated protein, the β-lactoglobulin, onto functionalized MCM-48 Nps for the development of a new oral drug delivery platform. This nutraceutical nano-conjugate system reveals promising features such as high biocompatibility, efficient pH-responsive properties for both hydrophilic and hydrophobic drugs/dyes and excellent colloidal stability. The use of this low-cost protein could represent an alternative over classical biopolymers.
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Gaskell, Elsie. « Designing a mucinolytic drug delivery system for the potential treatment of cystic fibrosis ». Thesis, Liverpool John Moores University, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.436551.

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Depan, D. « Novel designing of chitosan based nanocomposites for tissue engineering and drug delivery applications ». Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2008. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2681.

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Stolzoff, Michelle L. « Designing the surface properties of expansile nanoparticles for targeted cancer therapy ». Thesis, Boston University, 2013. https://hdl.handle.net/2144/21256.

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Thesis (M.Sc.Eng.) PLEASE NOTE: Boston University Libraries did not receive an Authorization To Manage form for this thesis or dissertation. It is therefore not openly accessible, though it may be available by request. If you are the author or principal advisor of this work and would like to request open access for it, please contact us at open-help@bu.edu. Thank you.
Nanoparticle-based drug delivery has been explored to circumvent the often-toxic chemotherapy treatments used today by providing a more efficient and specific delivery to diseased tissues. Recently we have developed polymeric pH-responsive expansile nanoparticles (eNPs) for intracellular delivery of paclitaxel (Pax) as an improvement upon the traditional methods of delivery of Pax with using Cremophor/ethanol. As eNPs are internalized by the cell, the hydrophobic protecting groups found on side chains along the polymer backbone are hydrolyzed, leaving behind hydrophilic moieties that cause the eNPs to slowly swell with water. In this manner, the encapsulation and controlled release of a hydrophobic drug can be achieved. By altering the surface characteristics of the eNPs, one can change the behavior of the delivery vehicle as well as the biological response. To explore this approach, two surfactant strategies were employed. Specifically, the original sodium dodecyl sulfate (SDS) surfactant has been substituted with PEGylated surfactants (either lipids or poloxamer) to improve circulation and in vivo stability. In addition, these surfactants were functionalized to target the folate receptor (FR), which is overexpressed in several cancers, in order to increase cancer cell-specific localization and uptake. The resulting eNPs retained their swelling characteristics while demonstrating improved cellular uptake in folate receptor-expressing KB and MDA-MB-231 carcinoma cells with no change in uptake in A549 cells, which do not express the folate receptor.
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Jalili, Vahid. « Application of CFD in designing a drug delivery mixing chamber : an experimental and computational study ». Thesis, University of Greenwich, 2004. http://gala.gre.ac.uk/6196/.

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The purpose of this novel research was to understand the flow behaviour and improve the efficiency of the Volumatic™ spacer, using a combination of engineering tools such as CFD, Laser Doppler Anemometry (LDA) and Row visualization techniques. The lack of information on the Volumatic /A/ spacer meant that, initial understanding had to be gained into the flow behaviour within the spacer. This was initially performed by injecting air carrying a tracer concentration to represent t li<^drug portion of the medicine. The efficiency (volume of drug collected at the mouth piece) was found to be about 6.5% which was in the same order as the figure quoted in the literature Chuffart A series of parametric studies were carried out to discover the effects of various parameters on The overall efficiency of the spacer. In the initial part a series of jet profiles were studied at the inlet, these were in the shape of straight, cone shape and spray jet profiles. It was concluded that the jet with a cone angle of 5° increased the efficiency of the spacer from G.5% to 9.4%. The next stage of parametric study involved reducing the length of the spacer from 0.24 m to 0.12 m and varying the inlet velocity from 40 m/s down to 10 m/s. The findings concluded that t in1 efficiency of the spacer could be increased to 23%, using a velocity of 40 m/s at inlet. The length was reduced from 0.12 m to 0.06 m and a similar study as described above was carried out. This time it was concluded that reducing the velocity to 30 m/s increased the efficiency to 30%. The other interesting feature to come out of this study was that the whole of tIk1 spacer volume was used, hence the drug was mixing better than in the original Volumatic /A/ spacer, where about one third of the spacer volume remained completely empty of the drug. The studies carried out so far had shown that the additional increase in drug delivery efficiency in the case of the Volumatic 7 A/ spacer, was not substantial enough to justify the considerable manufacturing costs which have to be met, if the Volumatic 7 A/ spacer was to be remanufactured in its improved design. The way forward seemed to be in the development of a new design. The new design had to be small enough, so that it could be carried around easily by patients, who do not use1 the current spacer due to its size. The new design had to be economical in terms of manufacture, simple to use and easy to clean. The reasons mentioned above and the current trend towards the tube type spacer designs, implied the logical approach would be to base the design on a similar geometry. A tube type spacer was modelled with two holes drilled directly opposite each other, a distance of 10 mm away from the pMDI's nozzle. The holes introduced a pressure difference, hence directing the drug towards the patient's airway system. The new spacer had a length of 0.1 m. The computational results showed that the efficiency had increased to 71% for this particular design. The CFD results obtained from the initial study on the Volumatic 7 M spacer were validated using LDA measurements. The velocities along four different locations were measured. At each location the velocities were measured at increments of 5 mm for a distance of 50 mm inside the spacer. The LDA results showed very good agreements with those obtained from CFD. The volume of data sampled experimentally at each point was 25,000 data points. This large volume of data eliminated any random sources of error, and as the CF D simulations were carried out some six months prior to LDA results, it was safe to assume that the drug had been modelled accurately. The same experimental set up was used to measure velocity values for the tube spacer, but in this instance, velocity measurements were made only along two planes, due to limited time and availability of the drug source. Finally laser light sheeting was used to illuminate the Volumatic T spacer and a high speed KODAK camera capable of capturing 4500 frames per second was used. The visualization study proved that there was a portion of the Volumatie /A/ spacer which at times was free of any drug. The originality of the work has been described in the following paragraph: Prior to this research there was no comprehensive study available combining engineering tools such as Computational Fluid Dynamics (CFD), Laser Doppler Anemoinetry (LDA) and High Speed Photography to study the (low pattern within the current Volumatic /A/ spacer design and hence analysing its efficiency. The studies carried out were of the impaction type. The results of this study have confirmed that there are several parameters contributing to the efficiency of the Volumatic' A/ spacer. This knowledge was not available in the open literature previously. The initial part of this study has provided a scientific approach to analysing the flow patterns, hence obtaining an accurate value for the efficiency of the current device. This part of the study alone is a valuable tool for industry, because it has given industry data which has not been previously available. The results from this study have indicated that, the Aero Chamber Spacer type design has an efficiency of 71% compared to the current 10% efficiency of the Volumatic 7 A/ spacer. The efficiencies discussed are measured in terms of the percentage of the drug delivered to the mouth piece. The benefit to industry would be saving at a conservative estimate in terms of millions of Pounds annually. This can be calculated from industry's own figures that, 1 out of every 5 new born baby suffers from asthma in various degrees. The drug is the most expensive component of the device, hence a more efficient device would use a lesser quantity of the drug. Finally the combination of techniques used, and the number of data samples taken for example in the case of LDA measurements some 25000 data samples were taken and averaged at each point, has ensured a high degree of accuracy and confidence in the results presented.
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Habib, Eric. « Designing an inhibitor for AAC(6')- Ii by fragment-based drug design using SAR by NMR ». Thesis, McGill University, 2013. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=119433.

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Aminoglycosides are valuable broad-spectrum antibiotics effective in both Gram-positive and Gram-negative bacteria. Antibiotic resistance has however been a scourge since the advent of modern antibiotics. One of the main mechanisms of resistance to aminoglycosides is antibiotic modification by the clinically widespread enzyme aminoglycoside N-6'-acetyltransferase (AAC(6')). Inhibiting resistance-causing enzymes is an important strategy among the multiple approaches to counter antibiotic resistance. The Auclair lab has previously developed a series of aminoglycoside-coenzyme A bisubstrates that was found to be potent inhibitors of AAC(6')-Ii, but lacked activity in cell-based assays. In order to combat aminoglycoside resistance, this thesis aims at developing a new class of AAC(6') inhibitors using fragment-based drug design with NMR-based assays for the initial screening. This approach has the advantage of potentially identifying new structural scaffolds that are fundamentally different from those that have been previously developed in the group. Following the introductory chapter 1, chapter 2 describes the NMR-based screening of a library of fragments against AAC(6')-Ii as well as the characterization of these hits in complex with the protein by NMR methods. Two hits with significant affinity for the enzyme were discovered, and their binding was further defined by HSQC methods. Chapter 3 describes the synthesis of derivatives of these initial hits, including hybrids, as well as the evaluation of their binding to AAC(6')-Ii using differential scanning fluorimetry and kinetic measurements. From the library of modified hits, only one was found to be an improvement over the initial hits. One of the hybrid molecules was found to have slightly improved affinity over the initial hits, but its activity was still too weak to be useful in further studies.
Les aminoglycosides sont une classe importante d'antibiotiques à large spectre, efficaces contre les bactéries Gram-positives et Gram-négatives. La résistance des bactéries envers les antibiotiques demeure un problème depuis leur découverte. Un des mécanismes principaux de résistance aux aminoglycosides est leur modification par l'enzyme aminoglycoside N-6'-aminotransférase (AAC(6')). Inhiber la résistance antibiotique est une stratégie qui a fait ses preuves pour contrer ce problème. Le groupe Auclair a précédemment développé une série de bisubstrats aminoglycoside-coenzyme A qui sont de puissants inhibiteurs in vitro mais sont inefficaces dans des essais cellulaires. Pour combattre la résistance aux aminoglycosides, cette thèse vise le développement d'une nouvelle classe d'inhibiteurs d'AAC(6') en utilisant une approche par fragments avec des essais à base de RMN pour le criblage initial. Cette approche a l'avantage de potentiellement trouver de nouveaux patrons structurels, fondamentalement différents de ceux qui ont été précédemment découverts. Suivant l'introduction dans le chapitre 1. Le chapitre 2 décrit le criblage par RMN d'une librairie de composés avec l'enzyme AAC(6')-Ii. Les molécules actives ont ensuite été caractérisées en complexe avec la protéine par RMN dont la HSQC. Le chapitre 3 décrit la synthèse de composés modifiés basés sur les résultats du criblage initial aussi bien que la caractérisation de leur complexation avec l'enzyme par DSF et par mesures d'essais cinétiques. Seul un ligand a été trouvé un meilleur ligand que les ligands initiaux. Un des composés hybrides montrait une légère amélioration dans son affinité pour AAC(6')-Ii, mais son activité est trop faible pour que cet inhibiteur mérite de plus amples études.
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Stumper, Anne [Verfasser]. « Designing potent PDT drug candidates - development of crucial linking strategies for biomolecule-metal-complex-conjugates / Anne Stumper ». Ulm : Universität Ulm, 2018. http://d-nb.info/1150301856/34.

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Kumari, S. « Designing of chitosan and metal/metal oxide nanoparticle based nanocomposites for tissue engineering and drug delivery applications ». Thesis(Ph.D.), CSIR-National Chemical Laboratory, Pune, 2013. http://dspace.ncl.res.in:8080/xmlui/handle/20.500.12252/2261.

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Livres sur le sujet "DRUG DESIGNING"

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Kinam, Park, et Mrsny Randy J. 1955-, dir. Controlled drug delivery : Designing technologies for the future. Washington, D.C : American Chemical Society, 2000.

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Evans, David G. Designing an effective drug-free workplace compliance program. Deerfield, IL : Clark Boardman Callaghan, 1993.

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Mayforth, Ruth D. Designing antibodies. San Diego : Academic Press, Inc., 1993.

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R, Antos Joseph, Spoor Christian et United States. Congressional Budget Office., dir. Issues in designing a prescription drug benefit for Medicare. [Washington, D.C.] : Congress of the United States, Congressional Budget Office, 2002.

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1942-, Ellickson Phyllis L., dir. Designing and implementing Project ALERT : A smoking and drug prevention experiment. Santa Monica, CA : RAND, 1988.

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Loomis, Lloyd. Drug testing : A workplace guide to designing practical policies and winning arbitrations. Washington, D.C : Bureau of National Affairs, 1990.

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Center, Joslin Diabetes, dir. Joslin's insulin deskbook : Designing and initiating insulin treatment programs. Boston, MA : Joslin Diabetes Center, c2008., 2008.

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Rahrer, J. Stuart. Preparing for tomorrow-- today : Designing a personalized plan to prevent your child's alcohol-drug abuse. Fort Wayne, IN : Pharos Consulting & Publications, 1997.

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Barbara, Davis. Peer support : Designing interpersonal skills training plan. [Edmonton] : Alberta Alcohol and Drug Abuse Commission, 1989.

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March, Darren. Designing new antiviral drugs for AIDS : HIV-1 protease and its inhibitors. Austin : R.G. Landes, 1996.

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Chapitres de livres sur le sujet "DRUG DESIGNING"

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Klebe, Gerhard. « Designing Prodrugs ». Dans Drug Design, 173–88. Berlin, Heidelberg : Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-17907-5_9.

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Gupta, Varsha, Manjistha Sengupta, Jaya Prakash et Baishnab Charan Tripathy. « Rational Drug Designing ». Dans Basic and Applied Aspects of Biotechnology, 263–78. Singapore : Springer Singapore, 2016. http://dx.doi.org/10.1007/978-981-10-0875-7_12.

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Rehman, Nahid, et Anjana Pandey. « Drug Designing and Drug Delivery ». Dans Engineered Nanoparticles as Drug Delivery Systems, 11–24. Boca Raton : CRC Press, 2022. http://dx.doi.org/10.1201/9781003252122-3.

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Turner, J. Rick. « Designing Clinical Trials ». Dans New Drug Development, 47–67. New York, NY : Springer New York, 2010. http://dx.doi.org/10.1007/978-1-4419-6418-2_5.

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Gore, Mohini, et Neetin S. Desai. « Computer-Aided Drug Designing ». Dans Methods in Molecular Biology, 313–21. New York, NY : Springer New York, 2014. http://dx.doi.org/10.1007/978-1-4939-0847-9_18.

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Rajkishan, Thakor, Ailani Rachana, Surani Shruti, Patel Bhumi et Dhaval Patel. « Computer-Aided Drug Designing ». Dans Advances in Bioinformatics, 151–82. Singapore : Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-33-6191-1_9.

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Cummins, David Jesse. « Pharmaceutical Drug Discovery : Designing the Blockbuster Drug ». Dans Screening, 69–114. New York, NY : Springer New York, 2006. http://dx.doi.org/10.1007/0-387-28014-6_4.

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Chuang-Stein, Christy, et Simon Kirby. « Designing Phase 4 Trials ». Dans Quantitative Decisions in Drug Development, 139–51. Cham : Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-46076-5_10.

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Chuang-Stein, Christy, et Simon Kirby. « Designing Phase 4 Trials ». Dans Quantitative Decisions in Drug Development, 163–76. Cham : Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-79731-7_10.

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Gupta, Munishwar N., et Joyeeta Mukherjee. « Designing Nanocarriers for Drug Delivery ». Dans Nanomedicine for Drug Delivery and Therapeutics, 411–36. Hoboken, NJ, USA : John Wiley & Sons, Inc., 2013. http://dx.doi.org/10.1002/9781118636299.ch14.

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Actes de conférences sur le sujet "DRUG DESIGNING"

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Wang, Jing-Fang, Lin Li, Dong-Qing Wei et Kuo-Chen Chou. « Discovery of Anti-Hiv Drugs Using Computer Aided Drug Designing Tools ». Dans 2007 1st International Conference on Bioinformatics and Biomedical Engineering. IEEE, 2007. http://dx.doi.org/10.1109/icbbe.2007.87.

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Ghosh, Anupam, Mainak Talukdar et Uttam Kumar Roy. « Stable Drug Designing by Minimizing Drug Protein Interaction Energy Using PSO ». Dans Fifth International Conference on Advances in Computing and Information Technology. Academy & Industry Research Collaboration Center (AIRCC), 2015. http://dx.doi.org/10.5121/csit.2015.51306.

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Kumar, Dhananjay, Anshul Sarvate, Sakshi Singh et Puja Priya. « Comparative modelling and in-silico drug designing ». Dans 2013 IEEE Conference on Information & Communication Technologies (ICT). IEEE, 2013. http://dx.doi.org/10.1109/cict.2013.6558165.

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Vaidya, Pankaj, Shweta Chauhan et Varun Jaiswal. « Prediction of Multi Class Drugs : A Perspective for Designing Drug with Many Uses ». Dans 2022 2nd International Conference on Artificial Intelligence and Signal Processing (AISP). IEEE, 2022. http://dx.doi.org/10.1109/aisp53593.2022.9760640.

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Bobde, Shravani, Fahad Alsaab, Guangshun Wang et Monique L. van Hoek. « Designing novel antimicrobial peptides against multi-drug resistant bacteria ». Dans BCB '21 : 12th ACM International Conference on Bioinformatics, Computational Biology and Health Informatics. New York, NY, USA : ACM, 2021. http://dx.doi.org/10.1145/3459930.3469507.

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« Drug Designing, Synthesis and Biological Evaluation of Novel Ciprofloxacin Analogues. » Dans 3rd INTERNATIONAL CONFERENCE ON BIOLOGICAL RESEARCH AND APPLIED SCIENCE. Jinnah University for Women, Karachi,Pakistan, 2023. http://dx.doi.org/10.37962/ibras/2023/38-40.

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Kaur, Tejinder, Divya Dhawal Bhandari et Rajiv Sharma. « Cloud Computing : A relevant Solution for Drug Designing using different Software’s ». Dans 2021 Sixth International Conference on Image Information Processing (ICIIP). IEEE, 2021. http://dx.doi.org/10.1109/iciip53038.2021.9702618.

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Kalpna, Ramesh Kumar Srivastava et Ravindra Nath. « Structure based drug designing against Inosine Monophosphate Dehydrogenase Receptor of Cryptosporidium parvum ». Dans 2018 International Conference on Bioinformatics and Systems Biology (BSB). IEEE, 2018. http://dx.doi.org/10.1109/bsb.2018.8770643.

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Hassan, Alharith A. A., Katalin Kristó et Tamás Sovány. « Designing of buccal mucoadhesive films as a drug delivery platform for biopharmaceuticals ». Dans IV. Symposium of Young Researchers on Pharmaceutical Technology,Biotechnology and Regulatory Science. Szeged : Institute of Pharmaceutical Technology and Regulatory Affairs, University of Szeged, Faculty of Pharmacy, 2022. http://dx.doi.org/10.14232/syrptbrs.2022.13.

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Koutalonis, M., E. J. Cook, J. A. Griffiths, J. A. Horrocks, C. Gent, S. Pani, L. George, S. Hardwick et R. Speller. « Designing an in-field system for illicit drug detection using X-ray diffraction ». Dans 2009 IEEE Nuclear Science Symposium and Medical Imaging Conference (NSS/MIC 2009). IEEE, 2009. http://dx.doi.org/10.1109/nssmic.2009.5402460.

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Rapports d'organisations sur le sujet "DRUG DESIGNING"

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Ye, Yanping. Designing New Drugs to Treat Cardiac Arrhythmia. Portland State University Library, janvier 2000. http://dx.doi.org/10.15760/etd.638.

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