4 results on '"Salvino, Rosachiara Antonia"'
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2. Application du potentiel analytique de la spectroscopie de résonance magnétique nucléaire à l'étude de composés d'intérêts pharmaceutique et nutraceutique
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Salvino, Rosachiara Antonia and STAR, ABES
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PCA ,Chiralità ,Metabolomica ,Chiralité ,Milieu orienté ,NMR ,RMN ,Ordering media ,[SDV.SP] Life Sciences [q-bio]/Pharmaceutical sciences ,[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry ,[SDV.AEN] Life Sciences [q-bio]/Food and Nutrition ,Metabolomics ,Chirality ,Mezzi orientanti ,Métabolomique - Abstract
In this Ph.D thesis NMR spectroscopy is applied in two fields of research: in the metabolic study of food matrices, and in the structural, orientational and conformational study of small flexible chiral molecules of pharmacological interest. In the metabolomic field, the molecular profile of foods constitutes a "fingerprint" for the studied biosystem and can be used for its unique identification. In this context NMR spectroscopy has been used combining traditional pulse sequences to chemometrics tools aiming to characterize the metabolic composition of foods and natural extracts and monitoring changes in the metabolic profile during industrial processing phases. In the first study presented the methodology is applied to the characterization of the metabolic profile of Calabrian orange and clementine juices. The main goal of this study has been to evaluate the possibility to follow any metabolic variations that the fresh juice undergoes during the industrial thermal process in order to obtain concentrated juices and evaluate the possibility to use this technique as a quality control tool. The same methodology is then adopted for the characterization of Calabrian apple juices coming from different cultivars in order to evaluate if it is possible to distinguish the different varieties of fruits based on their proton spectrum. The third study carried out in the metabolomic field has been the characterization of Cannabis Sativa extracts (hemp seeds oil and inflorescences extract) and the evaluation of the differences within the metabolomic profiles obtained with different extraction technique. The strategy is subsequently extended to the characterization and quantification of the main metabolites of bergamot essential oil, and to the investigation of the possibility of discriminating fraud and sophistications to which this high value extract can be subjected. The latest study in this field is the application of HR-MAS NMR (High Resolution - Magic Angle Spinning Nuclear Magnetic Resonance spectroscopy) in the characterization of the organic fraction of municipal solid waste and in the monitoring of the variations in terms of composition of the organic materials subjected to oxidation treatments. The attention was then shifted to the exploration of the conformational behaviour in solution of chiral bioactive molecules. Indeed, since the biological activity of a given metabolite depends both on the configuration of the stereogenic centers, if it is a chiral species, and on the spatial arrangement of the atoms within the molecule, conformational studies and configurational discriminations of these bioactive flexible species must be performed in parallel with the characterization of the metabolome itself. In particular, NMR study in weakly ordering chiral media was applied to a pair of enantiomers characterized by the presence of only one torsional angle and then extended to a more complex species with anti-inflammatory activity. The species (RS)-4-fluoro-α-methylbenzyl alcohol ((RS)-4FMBOH) is studied as a simple example of chiral molecule in order to explore the molecular conformational equilibria and let emerge differences between the torsional distribution curves and orientational order parameters associated to each enantiomer. Since chirality become a crucial problem when dealing with bioactive species, the second study presented is the case of the thiaprofenic acid. Thiaprofenic acid is a more complex species respect to 4FMBOH, also chiral, and only one enantiomer is active as anti-inflammatory drug. The main goal of this study was to understand if the adopted methodology could furnish conformational information in solution of complex flexible chiral bioactive species hence allowing to increase the knowledge in the understanding of the mechanism of action of the drugs and the different biological activity of the enantiomers., Dans cette thèse de doctorat, la spectroscopie RMN est appliquée dans deux domaines de recherche: dans l'étude métabolique des matrices alimentaires, et dans l'étude structurale, orientationnelle et conformationnelle de petits molecules chirales flexibles d'intérêt pharmacologique. Dans le domaine métabolomique, le profil moléculaire des aliments constitue une «empreinte» du biosystème étudié et peut être utilisé pour son identification. Dans ce contexte, la spectroscopie RMN a été utilisée en combinant des séquences d'impulsions traditionnelles à des outils de chimiométrie dans le but de caractériser la composition métabolique d'aliments et d'extraits naturels, et de suivre l'évolution du leur profil métabolique lors de phases de traitement industriel. La première étude présentée est la caractérisation du profil métabolique de jus d'orange et de clémentine de Calabre. L'objectif principal de cette étude est d'évaluer la possibilité de suivre les variations métaboliques subies par le jus frais au cours du processus thermique industriel afin d'obtenir des jus concentrés et d'évaluer la possibilité d'utiliser cette technique comme outil de contrôle de la qualité. La même méthodologie a ensuite été adoptée pour la caractérisation de jus de pomme de Calabre provenant de différents cultivateurs afin d'évaluer la possibilité de distinguer les différentes variétés de fruits du jus en fonction de leur spectre RMN proton. La troisième étude réalisée dans le domaine métabolomique est la caractérisation des extraits de Cannabis Sativa (huile de graines de chanvre et extraits d'inflorescences) et l'évaluation des différences dans les profils métabolomiques obtenus après différentes techniques d'extraction. La quatrième étude présentée dans ce cadre est la caractérisation et la quantification des principaux métabolites de l'huile essentielle de bergamote, et l'exploration de la possibilité de discrimination de fraudes et adulterations auxquelles cet extrait de grande valeur peut être soumis. Enfin la dernière étude est l'application de la RMN HR-MAS (High Resolution - Magic Angle Spinning Nuclear Magnetic Resonance spectroscopy) dans la caractérisation de la fraction organique de déchets solides municipaux et dans le suivi de leurs variations en termes de composition des matières organiques lors qu'ils sont soumis à traitements d'oxydation. L'attention s'est ensuite portée sur l'étude conformationnelle d'espèces flexibles en solution. En effet, puisque l'activité biologique d'un aliment est une fonction non triviale de celle de chaque métabolite individuel, et qu'elle dépend à la fois de la configuration des centres stéréogène, s'il s'agit d'une espèce chirale, et de la disposition spatiale des atomes au sein de molécule, des études conformationnelles et configurationnelles de ces espèces flexibles bioactives doivent être réalisées en parallèle de la caractérisation du métabolome lui-même. En particulier, l'étude RMN dans des milieux chiraux faiblement orientés est appliquée à une paire d'énantiomères caractérisé structurellement par la présence d'un seul angle de torsion. L'espèce (RS)-4-fluoro-α-méthylbenzyl alcool ((RS)-4FMBOH) a été étudiée comme un exemple simple de molécule chirale afin d'explorer les équilibres conformationnels moléculaires et de faire émerger des différences dans les courbes de distribution de torsion et l'ordre d'orientation paramètres des deux énantiomères. La chiralité constitue un problème crucial lorsqu'il s'agit d'espèces bioactives ; c'est pourquoi la deuxième étude traite le cas de l'acide thiaprofénique, une espèce chirale complexe du point de vue conformationnel dont un seul énantiomère est actif comme médicament anti-inflammatoire. L'objectif principal de l'étude présentée est de comprendre si la méthodologie adoptée peut fournir des informations permettant d'accroître les connaissances dans la compréhension du mécanisme d'action des médicaments et des différentes activités biologiques des énantiomères., In questa tesi di dottorato la spettroscopia NMR è stata applicata in due ambiti di ricerca: nello studio metabolico di matrici alimentari ed estratti naturali, e nello studio strutturale, orientazionale e conformazionale di piccoli enantiomeri flessibili di interesse farmacologico. Il profilo molecolare degli alimenti costituisce una "impronta digitale" per il biosistema studiato e può essere utilizzato per la sua identificazione univoca. In questo contesto è stata utilizzata la spettroscopia NMR combinando esperimenti tradizionali con strumenti chemiometrici con l'obiettivo di caratterizzare la composizione metabolica degli alimenti e degli estratti naturali e monitorare le variazioni del profilo metabolico durante le fasi di lavorazione industriale. Poiché l'attività biologica di un alimento è funzione di quella di ogni singolo metabolita, e dipende sia dalla configurazione dei centri chirali, se si tratta di una specie chirale, sia dalla disposizione spaziale degli atomi all'interno della molecola, studi conformazionali e discriminazioni configurazionali di queste specie flessibili bioattive devono essere eseguiti parallelamente alla caratterizzazione del metaboloma stesso. In particolare, lo studio NMR in mezzi chirali debolmente orientanti è stato condotto su coppie di enantiomeri di interesse farmacologico, combinando sequenze di impulsi sia tradizionali che più sofisticate a modelli teorici per l'analisi dei dati.
- Published
- 2022
3. NMR Spectroscopy Applied to the Metabolic Analysis of Natural Extracts of Cannabis sativa.
- Author
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Colella, Maria Francesca, Salvino, Rosachiara Antonia, Gaglianò, Martina, Litrenta, Federica, Oliviero Rossi, Cesare, Le Pera, Adolfo, and De Luca, Giuseppina
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CANNABIS (Genus) , *NUCLEAR magnetic resonance spectroscopy , *COMPOSITION of seeds , *CANNABINOID receptors , *COMPOSITION of flowers , *NUCLEAR magnetic resonance , *CANNABINOIDS , *OILSEEDS - Abstract
Cannabis sativa is a herbaceous multiple-use species commonly employed to produce fiber, oil, and medicine. It is now becoming popular for the high nutritional properties of its seed oil and for the pharmacological activity of its cannabinoid fraction in inflorescences. The present study aims to apply nuclear magnetic resonance (NMR) spectroscopy to provide useful qualitative and quantitative information on the chemical composition of seed and flower Cannabis extracts obtained by ultra-sound-assisted extraction, and to evaluate NMR as an alternative to the official procedure for the quantification of cannabinoids. The estimation of the optimal ω-6/ω-3 ratio from the 1H NMR spectrum for the seed extracts of the Futura 75 variety and the quantitative results from the 1H and 13C NMR spectra for the inflorescence extracts of the Tiborszallasi and Kompolti varieties demonstrate that NMR technology represents a good alternative to classical chromatography, supplying sufficiently precise, sensitive, rapid, and informative data without any sample pre-treatment. In addition, different extraction procedures were tested and evaluated to compare the elaboration of spectral data with the principal component analysis (PCA) statistical method and the quantitative NMR results: the extracts obtained with higher polarity solvents (acetone or ethanol) were poor in psychotropic agents (THC < LOD) but had an appreciable percentage of both cannabinoids and triacylgliceroles (TAGs). These bioactive-rich extracts could be used in the food and pharmaceutical industries, opening new pathways for the production of functional foods and supplements. [ABSTRACT FROM AUTHOR]
- Published
- 2022
- Full Text
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4. The use of residual dipolar couplings for conformational analysis of non-steroidal anti-inflammatory drugs dissolved in weakly ordering media.
- Author
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Di Pietro, Maria Enrica, Celebre, Giorgio, Salvino, Rosachiara Antonia, Aroulanda, Christie, Merlet, Denis, and De Luca, Giuseppina
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CONFORMATIONAL analysis ,NUCLEAR magnetic resonance ,NUCLEAR magnetic resonance spectroscopy ,CHEMICAL reactions ,HYDROGEN bonding - Abstract
The three-dimensional structure and conformational equilibrium of flexible bioactive molecules in solution are of considerable importance in clarifying their role in chemical and biological activity, since their action takes place in a liquid medium. The use of residual dipolar couplings (RDCs) recently emerged as a promising and effective method to address this kind of investigation. In this brief review, the conformational analysis of several flexible non-steroidal anti-inflammatory drugs, belonging to the class of salicylates and a-arylpropionic acids (profens), is described using the RDCs measured in weakly aligning poly-γ-benzyl-L-glutamate solutions. By combining these experimental parameters, extracted by using different mono- and bi-dimensional nuclear magnetic resonance experiments, with the theoretical additive potential-direct probability description approach, accurate descriptions of the probability distributions have been obtained for all the drug molecules selected. [ABSTRACT FROM AUTHOR]
- Published
- 2018
- Full Text
- View/download PDF
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