Relevant bibliographies by topics / Drug design

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Drug design'

Author: Grafiati
Published: 4 June 2021
Last updated: 25 January 2025

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Journal articles on the topic "Drug design"

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James, Keith. "Drug design." Nature 359, no. 6394 (October 1992): 458. http://dx.doi.org/10.1038/359458a0.

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Takayanagl, Issei. "Drug receptors and drug design." Japanese Journal of Pharmacology 67 (1995): 45. http://dx.doi.org/10.1016/s0021-5198(19)46150-7.

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Garepally, Prasad, Swathi Goli, and Vijay Kumar Bontha. "Design, Development and Characterizations of Acyclovir Osmotic Tablets." Pharmaceutics and Pharmacology Research 1, no. 1 (October 8, 2018): 01–14. http://dx.doi.org/10.31579/2693-7247/005.

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Oral drug delivery is the most widely utilized route of administration, among all the routes of administration. That has been explored for the systemic delivery drug through different pharmaceutical dosage forms. It can be said that at least 90%of all drugs used to produce systemic effect is by oral route. Conventional oral drug delivery systems are known to provide an immediate release of drug, in which one cannot control the release of the drug and effective concentration at the target site.
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Sharma, Anu, Lalubhai Jangid, Nusrat Shaikh, and Jitendra Bhangale. "Computer-Aided Drug Design Boon in Drug Discovery." Asian Journal of Organic & Medicinal Chemistry 7, no. 1 (2022): 55–64. http://dx.doi.org/10.14233/ajomc.2022.ajomc-p361.

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An innovative sequential step of detecting new medicines or drugs dependent on the information of a target is called drug design. The drug is a small molecule that alters the capacity of a bimolecular, example, protein, receptor or catalyst that leads to restorative incentive for patients. Designing of drug by computational method helped steady use of computational science to find, improve and study drugs as well as biologically related active molecules. The displaying examines like the structure-based plan; ligand-based drugs structure; database looking and restricting partiality dependent on the information of a biological target. In this article, we present the zones where CADD (computer aided drug design) devices uphold the medication disclosure measure.
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Buchwald, Peter. "Computer-aided retrometabolic drug design: soft drugs." Expert Opinion on Drug Discovery 2, no. 7 (July 2007): 923–33. http://dx.doi.org/10.1517/17460441.2.7.923.

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Walsh, John S., and Gerald T. Miwa. "Bioactivation of Drugs: Risk and Drug Design." Annual Review of Pharmacology and Toxicology 51, no. 1 (February 10, 2011): 145–67. http://dx.doi.org/10.1146/annurev-pharmtox-010510-100514.

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Barakat, Khaled H., Michael Houghton, D. Lorne Tyrrel, and Jack A. Tuszynski. "Rational Drug Design." International Journal of Computational Models and Algorithms in Medicine 4, no. 1 (January 2014): 59–85. http://dx.doi.org/10.4018/ijcmam.2014010104.

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For the past three decades rationale drug design (RDD) has been developing as an innovative, rapid and successful way to discover new drug candidates. Many strategies have been followed and several targets with diverse structures and different biological roles have been investigated. Despite the variety of computational tools available, one can broadly divide them into two major classes that can be adopted either separately or in combination. The first class involves structure-based drug design, when the target's 3-dimensional structure is available or it can be computationally generated using homology modeling. On the other hand, when only a set of active molecules is available, and the structure of the target is unknown, ligand-based drug design tools are usually used. This review describes some recent advances in rational drug design, summarizes a number of their practical applications, and discusses both the advantages and shortcomings of the various techniques used.
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Cohen, F. E. "Structural Drug Design." Science 261, no. 5122 (August 6, 1993): 773. http://dx.doi.org/10.1126/science.261.5122.773.

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Lorber, David M. "Computational drug design." Chemistry & Biology 6, no. 8 (August 1999): R227—R228. http://dx.doi.org/10.1016/s1074-5521(99)80093-3.

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Häyry, Pekka. "Rational drug design." Transplant Immunology 9, no. 2-4 (May 2002): 201. http://dx.doi.org/10.1016/s0966-3274(02)00018-7.

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Dissertations / Theses on the topic "Drug design"

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Attardo, Giorgio G. (Giorgio Giovanni). "Drug design and synthesis of novel heteroanthracycline antitumor drugs." Thesis, McGill University, 1990. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=74641.

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Novel heteroanthracycline antitumor drugs were designed based on structure activity relationship studies and known mechanisms of drug action. Their preparation required the development of a general synthetic approach.
After extensive studies, three methodologies were developed for the general synthetic plan. The first method involved photoenolisation of 2,5-dimethoxybenzaldehyde and SO$ sb2$ entrapment of the o-quinodimethane to give 4,7-dimethoxy-1-hydroxy-1,3-dihydrobenzo(2,3-c) thiophene-2,2-dioxide. This compound served as a general intermediate towards the synthesis of several heteroanthracyclinones. It could be reduced to the oxathiin-2-oxide derivative which thermally extruded SO$ sb2$ to yield the o-quinodimethane. Reentrapment of this latter intermediate with various glyoxalates gave key isochroman derivatives. The second method is an improvement over the first. Isochromandiones with a C-1 hydroxyl functionality were prepared from oxidative demethylation of 1-hydroxyisochromans. These were obtained after acid hydrolysis of the coupling products between epoxides and the cuprate of 2,5-dimethoxy-6-methylbenzaldehydedioxane acetal. The third method involved a sequential cycloaddition routine with two o-quinodimethanes.
By combining newly developed techniques with known methods, a general synthetic plan was developed. Consequently, the total synthesis of six tetracyclic structural hybrids of the naphthoquinone(2,3-c) pyranyl class of antibiotics was accomplished; along with the total synthesis of (R) and (S) 1-(4$ sp prime$-O-p-nitrobenzoyl-N-trifluoroacetyldaunosamine)-$ 1,3$-dihydrothioxantho(2,3-c) thiophene-2,2-dioxide, p-nitrobenzyl(5,12-dihydroxy-3,4-dihydrothioxantho(2,3-c) and (3,2-c) pyran-3-yl)formate, and eight novel heteroanthracyclines with the 5,12-dioxo-2,3,5,12-tetrahydroanthraceno(2,3-c) pyranyl backbone. The diastereomeric mixture of (1$ sp prime$S, 1R, 3S) and (1$ sp prime$S, 1S, 3R) methyl(11-hydroxy-1-$(2 sp prime,3 sp prime,6 sp prime $-trideoxy-3-trifluoroacetamido-L-lyxohexopyranose)-$5,12 $-dioxo-3,4,5,12-tetrahydroanthraceno(2,3-c) pyran-3-yl) formate was found to possess equipotent antileukemic activity to doxorubicin with no cross resistance.
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Clifton, Heather A. "Computational antiviral drug design." Muncie, Ind. : Ball State University, 2009. http://cardinalscholar.bsu.edu/645.

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Kandil, Sahar. "Computer aided drug design." Thesis, Cardiff University, 2009. http://orca.cf.ac.uk/55845/.

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Hepatitis C virus (HCV) chronic infection represents one of the major and still unresolved health problems. HCV infecting 3% of the world population, leading to chronic hepatitis, liver cirrhosis and hepatocellular carcinoma in addition to the extrahepatic manifestations. No efficient therapy exists; the standard dual treatment with peg IFN-alpha and ribavirin is effective only in 55% of the selected cases with substantial side effects in addition to the high cost. To date, there is no vaccine against HCV due to the high variability of the RNA genome. NS3 helicase is one of the non-structural proteins whose activity is indispensable for viral RNA replication and its inhibition is estimated to arrest viral proliferation and indirectly stimulate a cellular antiviral response against ds RNA. In our project we proposed to use structure based knowledge of the x-ray crystal structure of helicase enzyme to design and synthesise different scaffolds of novel potential HCV NS3 helicase inhibitors. Using different computer software packages, we manage to design a number of small focused libraries of compounds, which were used for docking simulations. The results obtained in silico guided the selection of two series of promising compounds for synthesis. In the first series; several quinazoline derivatives were prepared and evaluated for antiviral activity in subgenomic replicon assay showing EC50 in the low muM range with relatively high selectivity index. In the second series of pyrrole or phenyl based compounds, irreversible inhibition of helicase is assumed through addition to the electrophilic warheads of the alpha,beta-unsaturated ketones, thiols or 1,2,4 thiadiazoles based inhibitors. Among the synthesised compounds a number showed a sub muM activity in the helicase enzyme assay. These promising findings are considered to be a starting point for further optimisation of structure, activity and toxicity relationships.
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Zhang, Huarui. "Design, synthesis and activity evaluation of novel exosome inhibitors." HKBU Institutional Repository, 2020. https://repository.hkbu.edu.hk/etd_oa/849.

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Background: Exosomes are extracellular vesicles (EVs) that produced in the endosomal compartment of most eukaryotic cells, and have observed increasing attentions over the past decades. They play important roles in cell- to-cell communications, they can carry varieties of substances, like proteins, nucleic acids and lipids, to the target cells they encounter. These cargos could influence the function of recipient cells. This novel mode of intercellular communication is found to be of critical importance to many cellular activities. However, exosomes are involved in various diseases processes. Tumor- derived exosomes could promote cancer progression, and our preliminary study indicated that exosome released from osteoclasts could inhibit bone formation. We also found that osteoarthritis (OA) progression in OA mice could be attenuated by inhibiting exosomes released by osteoclasts. Therefore, inhibition of exosome release has potential value in the treatment of diseases. The exosome release is under control by RAB27A, which is a protein involved in protein transport and signal transduction. It is reported that a compound named Nexinhib20 could selectively inhibit RAB27A, but this compound is highly toxic to RAW264.7 cells, which IC 50 is 1.5 µM. Therefore, for safety concerns, it has to be chemically modified to reduce toxicity. Aim: (1) To design and synthesize a series compounds based on the structure of Nexinhib20. (2) To evaluate the toxicity and exosome inhibiting activity of the synthesized compounds and discuss the structure-activity relationships (SAR) of them. Materials and Methods: Nexinhib20 derivatives were synthesized by aldol reaction. The cytotoxicity of these compounds was evaluated by MTT assay. The exosome inhibiting activity of these compounds was evaluated through exosome isolation and quantitation. Result: A series of compounds were synthesized and their structures were confirmed by LC-MS and NMR. The structure-activity relationships of these compounds were discussed, and the results showed that compounds A3, A23 and B2 exhibited lower toxicity compared to Nexinhib20 and strong exosome inhibiting ability. Conclusion: The results of this project indicate that A3, A23 and B2 exhibited low toxicity and good exosome inhibiting activity. Based on this, further chemical modification could be applied to develop new exosome inhibitors with better efficacy
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Ma, Haiqiu. "The formulation, manufacture and evaluation of capsules containing freeze-dried aqueous extracts of Leonotis Leonorus or Mentha Longifolia." Thesis, University of the Western Cape, 2006. http://etd.uwc.ac.za/index.php?module=etd&action=viewtitle&id=gen8Srv25Nme4_3777_1181559333.

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Leonotis leonorus and Mentha longifolia are two herbs commonly used in South Africa, mostly in oral liquid dosage forms. Several disadvantages are associated with these traditional dosage forms which can perhaps be remedied by using an appropriate oral solid dosage form, provided the actual plant material in the latter still resemble, as closely as possible, the traditionally used material and provide products of suitable pharmaceutical quality. The objectives of this study were to prepare and evaluate the pharmaceutical suitability of the freeze-dried aqueous extracts of Leonotis Leonorus and Mentha Longifolia as plant raw material for the capsule dosage of these two therapies and to formulate and manufacture capsules of Leonotis Leonorus and Mentha Longifolia aqueous extract that would contain amounts of the plant materials equivalent to that found in their traditional liquid dosage forms, and have immediate release characteristics and suitability stability.

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Remez, Vinogradov Nikita 1985. "Drug design at biological systems level." Doctoral thesis, Universitat Pompeu Fabra, 2016. http://hdl.handle.net/10803/396352.

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The explosion of reductionist approaches at the end of the XXth century allowed for fast and high-throughput data collection in pharmaceutical industry, but did not deliver the expected gain in drug discovery performance. Omics methodologies were able to provide large amounts of information on one-to-one cause-effect relationships, but could not explain some of the complex effects in living organisms and biological systems in general. This Thesis, performed in the premises of an emerging biotech company, represents an attempt to explore the impact of an integrative systems approach to drug discovery. On the one hand, in silico prediction of drug-target interactions developed at Chemotargets was applied to the identifcation of cancer-relevant targets, the design of a biologically diverse chemical library, and the implementation of a novel methodology for predictive drug safety. On the other hand, major efforts were devoted to develop and carefully validate a new approach to anticipating in vivo organ toxicities from in vitro pharmacological profles and gene expression datas. This novel methodology was designed to complement and assist the expert toxicologist by providing insights at the anatomical level . Last but no least, key contributions have been made to develop a brand new platform-independent version of the company’s flagship software, CT-link, allowing for easy distribution and commercialization
A les darreries del segle XX, l'auge de les aproximacions reduccionistes van permetre a la industria farmacèutica la recopilació de gran quantitat de informació, pero l’impacte en el rendiment de la producció de nous fàrmacs no va ser l’esperat. Encara que es van extreure moltes dades sobre les relacions un-a-un entre entitats sistèmiques els efectes complexos causats als sistemes biològics no es van poder adreçar adequadament. Aquesta tesi, desenvolupada en el marc d’una empresa biotecnolòica emergent, intenta introduir un marc de referència integral per l’aproximació sistèmica al disseny de fàrmacs. D'una banda, s’ha aplicat la predicció in silico de xarxes fàrmac-diana per identifcar les proteïnes relacionades amb càncer, per la construcció d’una biblioteca química d’amplia cobertura biològica i per anticipar la toxicitat relacionada amb dianes secundàries. D'altra banda, es va ampliar l’aproximació de biologia de sistemes per abastar les connexions anatòmiques. Aquesta nova metodologia fou dissenyada per complementar i assistir al toxicòleg expert en la identificació de toxicitats a nivell anatòmic. Finalment, durant aquests anys s’ha contribuit de manera important al desenvolupament d’una nova versió independent de la plataforma del programari estrella de l’empresa, CT-link, que n’ha facilitat enormement la seva distribució i comercialització.
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Scott, Richard Kennedy. "Protein modelling and associated drug design." Thesis, University of Newcastle Upon Tyne, 1993. http://hdl.handle.net/10443/523.

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Part one covers an investigation into the secondary and tertiary structure of the protein Xylanase found in Pseudomonasfluorescens subspecies cellulosa. Part two documents the Computer Aided Design of Novel Quinazoline Antifolates for the enzyme Thyrnidylate Synthase. Partone Mature Xylanase protein consists of two distinct regions - a cellulose binding domain and a catalytic region, A and B respectively. Computer modelling of tertiary structure from primary sequence and secondary turn information proved difficult in the absence of experimental X-ray crystal data. Consequently,a series of modified proteins bbased on the Xylanase were prepared by Recombinant DNA technology for extraction and purification. The modified proteins were to be used as a bench mark for quantitative and definitive calculation and detennination of the secondary structure of the xylanase. This was to provide an excellent reference point for theoretical modelling of tertiary structure. Part one of the Thesis documents Computer Modelling work and protein purification and extraction of the xylanase. Part two Thymidylate Synthase (TS) exists as dimer with a single active site in each subunit. It has been crystallised in two forms; a "reduced" (major), and "oxidised" (minor) form. The major form of TS contains dUMP covalently bound to cysteine in both active sites and in the presence of CB3717. One active site of the minor form contains dUMP non-covalently bound and in the presence of CB3717 while the other active site contains only inorganic phosphate and CB3717. The active site of TS is a large cavity that binds CB3717 into two possible confirmations. One is seen in the major form and one in the minor form. Part two of my research documents an investigation into enzyme/inhibitor interaction in TS and covers the Computer Aided Design of a series of inhibitors based on the knowledge of the TS active site. Several of these compounds have been put forward as target compounds for synthesis.
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Gustafsson, Jörgen. "Synthesis of cyclohexenedicarbaldehydes and studies of their biologic activity." Lund : Organic Chemistry 2, Lund Institute of Technology, University of Lund, 1994. http://books.google.com/books?id=ULpqAAAAMAAJ.

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Moorad, Razia. "Computer-aided drug design and the biological evaluation of anti-cancer drugs." Doctoral thesis, University of Cape Town, 2016. http://hdl.handle.net/11427/20715.

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Computer-aided drug design has become a promising alternative to high-throughput screening by identifying potential hits in silico for in vitro evaluation. In this study a combination of ligand-based and structure-based virtual screening was performed to identify in silico hits. This was based on finding similar inhibitors to 6-amino-4-(4-phenoxyphenylethylamino) quinazoline, a potent inhibitor of the Nuclear Factor kappa B (NF-κB), a transcription factor that has a pivotal role in cancer survival and Pentamidine, an anti-parasitic drug that has recently been demonstrated to possess tumour-killing activity. A hierarchical methodology consisting of a similarity search followed by structure-based virtual screening of the ZINC database was performed. In order to perform the docking studies, binding sites for 6-amino-4-(4-phenoxyphenylethylamino) quinazoline on the NF-κB/IκBα complex were identified through blind docking. In addition, the National Cancer Institute (NCI) database was screened, utilising existing structure-activity relationship data from literature. A pharmacophore search was designed to test the hypothesis of the structural features necessary for activity as seen with quinazoline inhibitors of NF-κB. No virtual hits from the ZINC database were confirmed with in vitro activity. On the other hand, three compounds identified from the pharmacophore search were confirmed to inhibit cancer cell proliferation in vitro, with compound NSC727152 demonstrating the most potent activity. In order to determine if NSC727152 acted similarly to 6-amino-4-(4-phenoxyphenylethylamino) quinazoline by inhibiting NF-κB, the effects of NSC727152 on the expression of NF-κB targeted genes, including the Growth Arrest and DNA Damage 45 (GADD45) α and γ and the Interleukin 6 (IL-6) genes were evaluated. GADD45 α and γ have been shown to be regulated by NF-κB during cancer progression and aberrant IL-6 gene expression has been implicated in cancer progression and mortality and its expression is at least partially mediated via constitutive activation of NF-κB. In this study, it has been demonstrated that GADD45 α and γ are upregulated after treatment with NSC727152. A down-regulation of the IL-6 promoter activity and mRNA expression in cancer cells treated with NSC727152 has also been demonstrated in this study. However, no hits similar to Pentamidine were confirmed with in vitro activity. In conclusion, the compound NSC727152 has been shown to inhibit NF-κB and further analysis is necessary to determine its full potential as an NF-κB inhibitor.
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IACUZZI, VALENTINA. "Design of detection systems for the therapeutic drug monitoring of anticancer drugs." Doctoral thesis, Università degli Studi di Trieste, 2020. http://hdl.handle.net/11368/2967986.

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Considerato che la maggior parte dei farmaci antitumorali risulta caratterizzata da un'alta variabilità interindividuale nelle concentrazioni plasmatiche, che si riflette sull'efficacia del trattamento, durante il progetto di dottorato qui descritto sono state sviluppate tecniche per il loro monitoraggio terapeutico (TDM). In primo luogo, è stato sviluppato, validato e cross-validato un metodo LC-MS/MS per la quantificazione di imatinib (IMA) e del suo metabolita attivo, norimatinib (norIMA), in pazienti affetti da tumore stromale gastrointestinale utilizzando la tecnica del dried blood spot (DBS). Il DBS consente di ridurre costi e tempi di campionamento e migliorare la compliance dei pazienti, poiché l’analisi viene effettuata tramite una goccia di sangue capillare depositata su carta. Da questa gli analiti vengono estratti con MeOH acidificato e l'estratto viene iniettato in un sistema LC (configurato con una cromatografia 2D per la pulizia on-line del campione), accoppiato ad un API-4000QT. Il metodo ha mostrato una buona linearità (R2> 0,996) nei range di 50-7500 ng/mL e 10-1500 ng/mL per IMA e norIMA. La precisione e l’accuratezza intra-day sono state, rispettivamente, ≤3.1% e tra 88.9-112.8%, mentre quelle inter-day erano ≤6,6% e tra 95.7-104.3%, per entrambi gli analiti. Sono stati valutati inoltre: l'influenza dell'ematocrito (Hct), del volume depositato e dell'omogeneità del campione sull’analisi; la correlazione tra la concentrazione in DBS da prelievo venoso e da finger-prick (differenza tra -12 e 3.8%) e la stabilità dei DBSs (fino a 16 mesi). Il metodo è stato applicato per la quantificazione di 67 campioni DBSs di pazienti. Le concentrazioni in DBS, normalizzate per Hct e per un fattore di correzione che prescinde dall’Hct, correlano con quelle plasmatiche. Parte del lavoro di questo progetto è stato anche dedicato allo sviluppo di strategie alternative a LC-MS/MS per favorire ulteriormente l’applicazione del TDM. In particolare, è stata eseguita la sintesi di polimeri (molecularly imprinted polymers - MIPs), con l'obiettivo futuro di applicarli come recettori in un sistema di rilevamento fluorimetrico per IMA. I MIPs sono stati sintetizzati sfruttando l'approccio non covalente e la polimerizzazione radicale ad alta diluizione. Tramite questa tecnica, i MIPs ottenuti, sintetizzati in DMSO e con acido metacrilico come monomero funzionale, presentano dimensioni nanometriche (dati acquisiti tramite dynamic light scattering). I tests di rebinding hanno dimostrato che solo 2 MIPs sono stati in grado di legare IMA con una buona specificità (rispetto ai corrispondenti polimeri non-imprinted) e selettività. È stato infine sviluppato e validato un metodo LC-MS/MS per la quantificazione di ribociclib (RIBO), palbociclib (PALBO) e letrozolo (LETRO) in plasma. RIBO e PALBO sono farmaci appartenenti alla famiglia dei CDKIs recentemente approvati per il trattamento del carcinoma mammario in combinazione con LETRO. Il metodo messo a punto risulta adatto per l’applicazione nella pratica clinica, grazie ad una semplice preparazione del campione e ad una rapida analisi (6.5 min). Il metodo risulta lineare (R2 tra 0.992-0.983) nei range di concentrazione di 0.3-250 ng/mL per PALBO, 10-10000 ng/mL per RIBO e 0.5-500 ng/mL per LETRO (che coprono le concentrazioni plasmatiche terapeutiche). La precisione e l’accuratezza intra-day sono state, rispettivamente, ≤3.6% e tra 94.5-112.3% per tutti e gli analiti, mentre quelle inter-day erano rispettivamente ≤7.3% e tra 94.5-112.9%. Il metodo è stato applicato con successo alla quantificazione di campioni plasmatici di pazienti. In conclusione, con lo sviluppo di queste strategie si spera di implementare l’utilizzo del TDM per i farmaci oncologici nella pratica clinica.
Despite the continuous progress in drug therapy, most anticancer drugs appear to be characterized by a high interindividual variability in plasma concentrations that is reflected in the efficacy of the treatment. From this arises the need of a personalized approach, so that the drug concentrations in plasma are adequate in each patient. On this basis, during the PhD project reported hereby, different techniques for therapeutic monitoring (TDM) of anticancer drugs were developed. First, a LC-MS/MS method for the quantification of imatinib (IMA) and its active metabolite, norimatinib (norIMA), was developed, validated and cross-validated in patients affected by gastrointestinal stromal tumour. This method allows to perform the quantification directly on a drop of capillary blood, exploiting the dried blood spot (DBS) technique, reducing sampling time, costs and improving patients’ compliance. Analytes were extracted from DBS samples by adding acidified methanol and the extract is injected into a LC system (configured with a 2D chromatography for online cleaning of the sample), coupled with an API-4000QT. The method showed good linearity (R2> 0.996) in the ranges of 50-7500 ng/mL and 10-1500 ng/mL for IMA and norIMA. Intra-day precision and accuracy were ≤3.1% and between 88.9-112.8%, respectively, while inter-day ones were ≤6.6% and between 95.7-104.3 %, for both analytes. Moreover, were also evaluated: the influence of the haematocrit (Hct), of the spot size and of the sample homogeneity on the analysis; the correlation between the concentration in DBS from venous sampling and from finger-prick (% difference between -12 and 3.8%) and the stability of DBSs (up to 16 months). Then, the method was applied for the quantification of 67 DBSs patients’ samples. Good agreement was obtained between IMA and norIMA concentrations found in DBS and plasma samples applying either the Hct normalization or avoiding it, simply multiplying the DBS concentration with a correction factor. Part of the work of this project was also dedicated for the development of alternative strategies for the quantification of anticancer drugs, to promote the application of TDM. In particular, the synthesis of molecularly imprinted polymers (MIPs) was performed, with the future goal of applying them as receptors in a fluorimetric detection system for IMA. MIPs were synthesized using the non-covalent approach and high dilution radical polymerization. Through this synthesis, the MIPs obtained, synthesized in DMSO with methacrylic acid as functional monomer, shown nanometric size (data acquired by dynamic light scattering). The rebinding tests then showed that 2 MIPs in particular were able to bind IMA with a good specificity (compared to the corresponding non-imprinted polymers) and selectivity. Finally, a LC-MS/MS method was developed and validated for the quantification of ribociclib (RIBO), palbociclib (PALBO) and letrozole (LETRO) in human plasma. RIBO and PALBO are drugs belonging to the CDKIs family, recently approved for breast cancer treatment in combination with LETRO. The method developed is suitable for its application in clinical practice, thanks to simple sample preparation and rapid analysis (6.5 min). The method showed a good linearity (R2 between 0.992-0.983) in the concentration ranges of 0.3-250 ng/mL for PALBO, 10-10000 ng mL for RIBO and 0.5-500 ng/mL for LETRO (covering the therapeutic plasma concentrations). Intra-day precision and accuracy were ≤3.6% and between 94.5-112.3% for all and analytes, respectively, while inter-day ones were ≤ 7.3% and 94.5-112.9%. The method has been successfully applied for patients’ plasma samples quantification. In conclusion, with the development of these strategies there is the hope to implement the application of TDM for anticancer drugs in the clinical practice.
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Books on the topic "Drug design"

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Flower, Darren R., ed. Drug Design. Cambridge: Royal Society of Chemistry, 2002. http://dx.doi.org/10.1039/9781847550705.

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Merz, Kenneth M., Dagmar Ringe, and Charles H. Reynolds, eds. Drug Design. Cambridge: Cambridge University Press, 2009. http://dx.doi.org/10.1017/cbo9780511730412.

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Kumar Gupta, Girish, and Vinod Kumar, eds. Chemical Drug Design. Berlin, Boston: De Gruyter, 2016. http://dx.doi.org/10.1515/9783110368826.

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Truhlar, Donald G., W. Jeffrey Howe, Anthony J. Hopfinger, Jeff Blaney, and Richard A. Dammkoehler, eds. Rational Drug Design. New York, NY: Springer New York, 1999. http://dx.doi.org/10.1007/978-1-4612-1480-9.

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Zheng, Yi, ed. Rational Drug Design. Totowa, NJ: Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-008-3.

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Klyosov, Anatole A., Zbigniew J. Witczak, and David Platt, eds. Carbohydrate Drug Design. Washington, DC: American Chemical Society, 2006. http://dx.doi.org/10.1021/bk-2006-0932.

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Banting, Lee, and Tim Clark, eds. Drug Design Strategies. Cambridge: Royal Society of Chemistry, 2012. http://dx.doi.org/10.1039/9781849733403.

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Livingstone, David J., and Andrew M. Davis, eds. Drug Design Strategies. Cambridge: Royal Society of Chemistry, 2011. http://dx.doi.org/10.1039/9781849733410.

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Mavromoustakos, Thomas, and Tahsin F. Kellici, eds. Rational Drug Design. New York, NY: Springer New York, 2018. http://dx.doi.org/10.1007/978-1-4939-8630-9.

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1944-, Truhlar Donald G., ed. Rational drug design. New York: Springer, 1999.

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Book chapters on the topic "Drug design"

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Folkers, Gerd, Elvan Kut, and Martin Boyer. "Drug Design: Designer Drugs." In X.media.publishing, 53–63. Berlin, Heidelberg: Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-540-69002-3_5.

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Kempe, Tomas G. "Drug Design." In Insect Neurochemistry and Neurophysiology · 1989 ·, 127–61. Totowa, NJ: Humana Press, 1990. http://dx.doi.org/10.1007/978-1-4612-4512-4_5.

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Baldwin, John J. "Drug Design." In Drug Discovery and Development, 33–71. Totowa, NJ: Humana Press, 1987. http://dx.doi.org/10.1007/978-1-4612-4828-6_2.

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Duhé, Roy J. "Drug Design." In Encyclopedia of Cancer, 1–7. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-642-27841-9_1735-3.

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Duhé, Roy J. "Drug Design." In Encyclopedia of Cancer, 1423–29. Berlin, Heidelberg: Springer Berlin Heidelberg, 2014. http://dx.doi.org/10.1007/978-3-662-46875-3_1735.

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Betzel, Christian, and Arayik Martirosyan. "Drug Design." In Biotechnology in Space, 41–58. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-64054-9_4.

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Duhé, Roy J. "Drug Design." In Encyclopedia of Cancer, 1162–66. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-16483-5_1735.

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Klebe, Gerhard. "Drug Research: Yesterday, Today, and Tomorrow." In Drug Design, 3–22. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-17907-5_1.

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Klebe, Gerhard. "Peptidomimetics." In Drug Design, 189–208. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-17907-5_10.

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Klebe, Gerhard. "Combinatorics: Chemistry with Big Numbers." In Drug Design, 211–32. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-17907-5_11.

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Conference papers on the topic "Drug design"

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Narkhede, Ekta, Bharti Ingle, Purva Pandey, Monali Gulhane, Mohankumar N, Nitin Rakesh, and Mandeep Kaur. "Future of Drug Design and Reinforcement Learning." In 2024 International Conference on Cybernation and Computation (CYBERCOM), 88–93. IEEE, 2024. https://doi.org/10.1109/cybercom63683.2024.10803201.

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Chaudhary, Shashank, Devyani Chudasama, Jaiprakash Verma, and Swati Jain. "Analysing Scoring Functions for Molecular Structure-based Drug Design." In 2024 First International Conference on Technological Innovations and Advance Computing (TIACOMP), 161–67. IEEE, 2024. http://dx.doi.org/10.1109/tiacomp64125.2024.00036.

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Liu, Yihui, and Uwe Aickelin. "Detect Adverse Drug Reactions for Drug Atorvastatin." In 2012 5th International Symposium on Computational Intelligence and Design (ISCID). IEEE, 2012. http://dx.doi.org/10.1109/iscid.2012.61.

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Rautiola, Davin, and Ronald A. Siegel. "Nasal Spray Device for Administration of Two-Part Drug Formulations." In 2019 Design of Medical Devices Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/dmd2019-3216.

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Intranasal drug delivery is an attractive route to noninvasively achieve a rapid therapeutic effect, avoid first pass metabolism, and bypass the blood brain barrier. However, the types of drugs that can be administered by this route has been limited, in part, by device technology. Herein, we describe a pneumatic nasal spray device that is capable of mixing liquid and solid components of a drug formulation as part of the actuation process during dose administration. The ability to store a nasal spray drug formulation as two separate components can be leveraged to solve a variety of stability issues that would otherwise preclude intranasal administration. Examples of drugs that could be delivered intranasally by utilizing this two-part formulation strategy include biomolecules that are unstable in solution and low solubility drugs that can be rendered into metastable supersaturated solutions. A proof of concept nasal spray device prototype was constructed to demonstrate that a liquid and solid can be rapidly mixed and atomized into a spray in a single action. The primary breakup distance and angle of the spray cone were measured as a function of the function of the propellant gas pressure.
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Lee, Jae-Hwan, and Ramana M. Pidaparti. "An Implantable Device Design Concept for Ocular Drug Delivery." In ASME 2012 Summer Bioengineering Conference. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/sbc2012-80176.

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New drugs for curing eye diseases have been developing for a decade and are very unique for each eye diseases such as glaucoma, cataracts, and age-related macular degeneration (AMD). It is estimated that 1.6 million adults in the US over the age of 50 and above suffer from age-related macular degeneration and about 200,000 cases are diagnosed annually. Worldwide, about 500,000 cases are diagnosed annually [1]. Drugs currently utilized for AMD are delivered via repeated intravitreal injections of the drug into the eye. Risks of repeated intravitreal injections can include intraocular infections (endophthalmitis), intraocular hemorrhage, and retinal detachment. Also, reducing the frequency of dosing will clearly benefit the patient by reducing the need for risky intravitreal injections and improving the pharmacokinetics of the drug in the eye. The eye disease of posterior segment (Dry and Wet) has limits to deliver the drug to retina region using typical eye drop. The drug injection using a needle with syringe can deliver but it barely provide right amount of doses, or over doses that may cause more severe problem such as swelling, fatigue, and damaging photoreceptor molecules. Furthermore, most drugs run away in a month so that repeated injection is necessary. Developing an implantable drug delivery device will help reduce the costs and risks associated with frequent injections and facilitate delivering the drug in a controlled manner and in the required amounts, and improve therapeutic efficacy and safety of drugs. This study focuses on the design, simulation and development of the implantable ocular drug delivery device.
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Yi, Xiaole. "Drug development and drug design for hepatocellular carcinoma." In Third International Conference on Biological Engineering and Medical Science (ICBioMed2023), edited by Alan Wang. SPIE, 2024. http://dx.doi.org/10.1117/12.3013166.

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Ringe, Dagmar. "Challenges of Drug Design." In BCB '17: 8th ACM International Conference on Bioinformatics, Computational Biology, and Health Informatics. New York, NY, USA: ACM, 2017. http://dx.doi.org/10.1145/3107411.3107464.

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Folkers, Gerd, Amrei Wittwer, Carlos Granja, Claude Leroy, and Ivan Stekl. "Drug Design and Emotion." In Nuclear Physics Medthods and Accelerators in Biology and Medicine. AIP, 2007. http://dx.doi.org/10.1063/1.2825830.

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Dolla, William Jacob S., Brian A. Fricke, and Bryan R. Becker. "Auxetic Drug-Eluting Stent Design." In ASME 2006 Frontiers in Biomedical Devices Conference. ASMEDC, 2006. http://dx.doi.org/10.1115/nanobio2006-18035.

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A cardiovascular stent is a cylindrical wire mesh structure that is permanently introduced into an artery during angioplasty (balloon dilatation) to act as a scaffold, thus preventing elastic recoil and/or sudden collapse of the damaged artery. While cardiovascular stents virtually eliminate elastic recoil and/or collapse of the artery, recognition of the stent as a foreign material triggers a human immune system response causing re-closure, or restenosis, of the artery. A recent advancement to counteract restenosis is to employ drug-eluting stents to locally deliver immunosuppressant and antiproliferative drugs.
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FOWLER, WALLACE. "RPVs for drug traffic interdiction." In Aircraft Design and Operations Meeting. Reston, Virigina: American Institute of Aeronautics and Astronautics, 1989. http://dx.doi.org/10.2514/6.1989-2062.

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Reports on the topic "Drug design"

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Anderson, Burt, Richard Heller, Ed Turos, and Mark Mclaughlin. Drug Discovery, Design and Delivery. Fort Belvoir, VA: Defense Technical Information Center, June 2012. http://dx.doi.org/10.21236/ada563482.

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Marks, James. Structural Basis of EGFR Dimerization for Drug Design. Fort Belvoir, VA: Defense Technical Information Center, September 2000. http://dx.doi.org/10.21236/ada396569.

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Gaynor, Martin, Jian Li, and William Vogt. Is Drug Coverage a Free Lunch? Cross-Price Elasticities and the Design of Prescription Drug Benefits. Cambridge, MA: National Bureau of Economic Research, December 2006. http://dx.doi.org/10.3386/w12758.

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Avery, Mitchell A. Directed Synthesis of New Antimalarials Using Computer Aided Drug Design. Fort Belvoir, VA: Defense Technical Information Center, October 1995. http://dx.doi.org/10.21236/ada303867.

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Avery, Mitchell A. Directed Synthesis of New Antimalarials using Computer Aided Drug Design. Fort Belvoir, VA: Defense Technical Information Center, October 1995. http://dx.doi.org/10.21236/ada304919.

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Nilmeier, J., J. Fattebert, M. Jacobson, and C. Kalyanaraman. Quantum mechanical approaches to in silico enzyme characterization and drug design. Office of Scientific and Technical Information (OSTI), January 2012. http://dx.doi.org/10.2172/1034511.

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Montal, Mauricio. Combinatorial Strategies and Hypothesis-Based Drug Design in Drug Discovery Targeted to the Protease and Channel Activities of Botulinum Toxin A. Fort Belvoir, VA: Defense Technical Information Center, January 2002. http://dx.doi.org/10.21236/ada400463.

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Crown, William, Ernst Berndt, Onur Baser, Stan Finkelstein, and Whitney Witt. Benefit Plan Design and Prescription Drug Utilization Among Asthmatics: Do Patient Copayments Matter? Cambridge, MA: National Bureau of Economic Research, November 2003. http://dx.doi.org/10.3386/w10062.

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Boaden, Dr Bill. Syringe labelling in anaesthesia and critical care areas: review 2022. Association of Anaesthetists of Great Britain and Ireland, September 2022. http://dx.doi.org/10.21466/g.sliaacc.2022.

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This document replaces the Association of Anaesthetists’ previous guidance1 on this topic, following the publication of BS ISO 26825:2020. BS ISO 26825:2020 is the second edition of the standard for user-applied labels for syringes containing drugs used in anaesthesia. It technically revises, cancels and replaces the 2008 first edition. It gives requirements for labels attached to syringes so that the contents can be identified during anaesthesia and covers the colour, size, design and general properties of the label and the typographical characteristics of the wording for the drug name. Its purpose is solely for use in anaesthesia and as such covers a range of core drug groups. It is acknowledged that these labels may find a use in other critical care areas. The main technical reason for the revision of BS ISO 26825 was to improve the colour, size and design of the labels. Several labels were revised to take account of comments made regarding their clarity and possibility of confusion in use.
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DeLucas, Lawrence J. Crystallization, X-Ray Structure Determination and Structure-Based Drug Design for Targeted Malarial Enzymes. Fort Belvoir, VA: Defense Technical Information Center, July 1998. http://dx.doi.org/10.21236/ada360337.

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