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48 results on '"Crestoni, Maria Elisa"'

1. IRMPD Spectroscopy of Bare Monodeprotonated Genistein, an Antioxidant Flavonoid

Author

Paciotti, Roberto, Chiavarino, Barbara, Coletti, Cecilia, Scuderi, Debora, Re, Nazzareno, Corinti, Davide, Rotari, Lucretia, Fornarini, Simonetta, Crestoni, Maria Elisa, Università degli studi 'G. d'Annunzio' Chieti-Pescara [Chieti-Pescara] (Ud'A), Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Institut de Chimie Physique (ICP), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), European Project: 731077,H2020,H2020-INFRAIA-2017-1-two-stage, EU_FT-ICR_MS(2018), and European Project: 730872,CALIPSOplus

Subjects
deprotonation, energy, infrared light, ions, molecular structure, General Chemical Engineering, [CHIM]Chemical Sciences, General Chemistry
Abstract

Genistein is a naturally occurring polyphenol belonging to the family of flavonoids with estrogenic properties and proven antioxidant, anti-inflammatory, and hormonal effects. Genistein and its derivatives are involved in radical scavenging activity by way of mechanisms based on sequential proton-loss electron transfer. In view of this role, a detailed structural characterization of its bare deprotonated form, [geni-H]

Published
2022

2. Interactions of oxaliplatin and carboplatin with DNA building blocks as studied in the gas phase: a combined experimental and theoretical study

Author

Chiavarino, Barbara, Corinti, Davide, Saintmont, Fabrice, Crestoni, Maria Elisa, Fornarini, Simonetta, Scuderi, Debora, Salpin, Jean-Yves, Salpin, Jean-Yves, Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Saclay (COmUE), Dipartimento di Chimica e Tecnologie del Farmaco, Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome]

Subjects
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], ComputingMilieux_MISCELLANEOUS, [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract

International audience

Published
2018

3. Effect of Satureja montana L. (Lamiaceae) essential oil based nanoemulsions against avian Escherichia coli strains

Author

Vitanza, Luca, Ammendolia, Maria Grazia, Maurizi, Linda, Comanducci, Antonella, Goldoni, Paola, Rinaldi, Federica, Hanieh, PATRIZIA NADIA, Crestoni, Maria Elisa, Fraschetti, Caterina, Scazzocchio, Francesca, and Longhi, Catia

Subjects
nanoemulsions, Essential oils, Essential oils, nanoemulsions, bactericidal and bacteriostatic effect, bactericidal and bacteriostatic effect
Published
2018

4. A comprehensive test set of epoxidation rate constants for iron(iv)–oxo porphyrin cation radical complexes† †Electronic supplementary information (ESI) available: Details of the computational results, including Tables with group spin densities, charges, absolute and relative energies as well as structures and Cartesian coordinates is provided. See DOI: 10.1039/c4sc02717e

Author

Sainna, Mala A., Kumar, Suresh, Kumar, Devesh, Fornarini, Simonetta, Crestoni, Maria Elisa, and de Visser, Sam P.

Subjects
Chemistry
Abstract

Trends in oxygen atom transfer to Compound I of the P450 models with an extensive test set have been studied and show a preferred regioselectivity of epoxidation over hydroxylation in the gas-phase for the first time., Cytochrome P450 enzymes are heme based monoxygenases that catalyse a range of oxygen atom transfer reactions with various substrates, including aliphatic and aromatic hydroxylation as well as epoxidation reactions. The active species is short-lived and difficult to trap and characterize experimentally, moreover, it reacts in a regioselective manner with substrates leading to aliphatic hydroxylation and epoxidation products, but the origin of this regioselectivity is poorly understood. We have synthesized a model complex and studied it with low-pressure Fourier transform-ion cyclotron resonance (FT-ICR) mass spectrometry (MS). A novel approach was devised using the reaction of [FeIII(TPFPP)]+ (TPFPP = meso-tetrakis(pentafluorophenyl)porphinato dianion) with iodosylbenzene as a terminal oxidant which leads to the production of ions corresponding to [FeIV(O)(TPFPP+˙)]+. This species was isolated in the gas-phase and studied in its reactivity with a variety of olefins. Product patterns and rate constants under Ideal Gas conditions were determined by FT-ICR MS. All substrates react with [FeIV(O)(TPFPP+˙)]+ by a more or less efficient oxygen atom transfer process. In addition, substrates with low ionization energies react by a charge-transfer channel, which enabled us to determine the electron affinity of [FeIV(O)(TPFPP+˙)]+ for the first time. Interestingly, no hydrogen atom abstraction pathways are observed for the reaction of [FeIV(O)(TPFPP+˙)]+ with prototypical olefins such as propene, cyclohexene and cyclohexadiene and also no kinetic isotope effect in the reaction rate is found, which suggests that the competition between epoxidation and hydroxylation – in the gas-phase – is in favour of substrate epoxidation. This notion further implies that P450 enzymes will need to adapt their substrate binding pocket, in order to enable favourable aliphatic hydroxylation over double bond epoxidation pathways. The MS studies yield a large test-set of experimental reaction rates of iron(iv)–oxo porphyrin cation radical complexes, so far unprecedented in the gas-phase, providing a benchmark for calibration studies using computational techniques. Preliminary computational results presented here confirm the observed trends excellently and rationalize the reactivities within the framework of thermochemical considerations and valence bond schemes.

Published
2014

9. Vibrational Spectroscopy of Platinum(II) Complexes Relevant in Antitumor Activity

Author

de Petris, Alberto, Ciavardini, Alessandra, Chiavarino, Barbara, Fornarini, Simonetta, Scuderi, Debora, Maitre, Philippe, Salpin, Jean-Yves, Crestoni, Maria-Elisa, Dipartimento di Chimica e Tecnologie del Farmaco, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome], Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Salpin, Jean-Yves

Subjects
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract

International audience; Cisplatin (cis-diamminedichloroplatinum(II) is the first platinum-based antitumor agent, and it is still widely used in chemotherapy. In the cytoplasm, the administered drug undergoes spontaneous hydrolysis by nucleophilic substitution of chloride with water. The cationic chloro-monoaqua form, cis-[PtCl(NH3)2(H2O)]+, characterized by a pKa value of 6.5, is the relevant intermediate at physiological pH, that can ultimately give rise to DNA and protein adducts through easy substitution of water by nitrogen/sulfur donor ligands. Electrospray ionization has allowed cis- and trans-[PtCl(NH3)2(H2O)]+ species to be obtained as free ions in the gas phase where they were sampled by infrared multiple photon dissociation (IRMPD) spectroscopy in the NH/OH stretching frequency range (3200−3800 cm−1), using a tabletop optical parametric oscillator/amplifier (OPO/OPA) laser system coupled to a quadrupole ion trap mass spectrometer

Published
2014

16. INTERACTIONS OF CISPLATIN WITH NUCLEOTIDES: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY

Author

Salpin, Jean-Yves, Chiavarino, Barbara, Crestoni, Maria-Elisa, Fornarini, Simonetta, Scuderi, Debora, Maître, Philippe, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Salpin, Jean-Yves, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), and Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome]

Subjects
stomatognathic diseases, InformationSystems_MODELSANDPRINCIPLES, ComputingMilieux_THECOMPUTINGPROFESSION, GeneralLiterature_INTRODUCTORYANDSURVEY, ComputingMilieux_COMPUTERSANDEDUCATION, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract

Communication orale

Published
2011

17. Interactions of cisplatin with nucleobases and nucleotides: a combined experimental and theoretical study

Author

Salpin, Jean-Yves, Chiavarino, Barbara, Crestoni, Maria-Elisa, Fornarini, Simonetta, Scuderi, Debora, Maître, Philippe, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome], Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Salpin, Jean-Yves, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA)

Subjects
stomatognathic diseases, InformationSystems_MODELSANDPRINCIPLES, ComputingMilieux_THECOMPUTINGPROFESSION, GeneralLiterature_INTRODUCTORYANDSURVEY, ComputingMilieux_COMPUTERSANDEDUCATION, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract

Communication orale

Published
2011

20. Interactions of cisplatin with nucleobases and nucleotides: an IRMPD study

Author

Salpin, Jean-Yves, Chiavarino, Barbara, Crestoni, Maria-Elisa, Scuderi, Debora, Maître, Philippe, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome] (UNIROMA), Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Salpin, Jean-Yves, Université Paris-Seine-Université Paris-Seine-Université d'Évry-Val-d'Essonne (UEVE)-Centre National de la Recherche Scientifique (CNRS), and Università degli Studi di Roma 'La Sapienza' = Sapienza University [Rome]

Subjects
stomatognathic diseases, InformationSystems_MODELSANDPRINCIPLES, ComputingMilieux_THECOMPUTINGPROFESSION, GeneralLiterature_INTRODUCTORYANDSURVEY, ComputingMilieux_COMPUTERSANDEDUCATION, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], [PHYS.PHYS.PHYS-CHEM-PH] Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Abstract

Communication Orale

Published
2010

31. Infrared fingerprint of protonated benzene

Author

Jones, W, Boissel, P, Chiavarino, Barbara, Crestoni, Maria Elisa, Fornarini, Simonetta, Lemaire, J, and Maitre, P.

Subjects
Reactive intermediates, IR spectroscopy, Structure elucidation, cations · IR spectroscopy · photodissociation · reactive intermediates · structure elucidation
Published
2003

42. Gas-Phase Protonation of Diphenylalkanes

Author

Crestoni, Maria Elisa, Fornarini, Simonetta, and Kuck, Dietmar

Subjects
Ions, Affinities, Benzene, Hydrogen-bonds, Basicities
Abstract

The gas-phase protonation of alpha,omega-diphenylalkanes ranging from diphenylmethane to 1,6-diphenylhexane and of 1-phenyl-2-(m-tolyl)ethane has been examined by FT-ICR mass spectrometry. Their gas-phase basicities (GB) at 300 K are consistently higher than that of toluene, as expected from their higher polarizability, and depend on the length of the methylene chain joining the two phenyl groups. This noticeable structure dependence is ascribed to an intramolecular solvation effect exerted by the second phenyl ring on the protonated one, allowed by a proper conformation of the linking chain. This effect is confirmed by a ca. 2 kcal mol(-1) decrease in basicity when the protonated and the neutral phenyl rings are separated by the same number of C-C bonds in a rigid trans-cyclohexane-1,4-diyl unit versus a flexible chain.

Published
1995

48. Exploring bonding interactions of biochemical relevance in silicon, platinum(II) and iron(III) positively charged species

Author

DE PETRIS, ALBERTO, Crestoni, Maria Elisa, and Ragno, Rino

Subjects
IR Spectroscopy, Pharmaceutical Industry, Clinical Research, Scienze chimiche::CHIMICA FARMACEUTICA [Settori Disciplinari MIUR], Settori Disciplinari MIUR::Scienze chimiche::CHIMICA FARMACEUTICA, Mass Spectrometry
Abstract

Elements playing a biological role that are present in nature or in synthetic drugs, such as silicon, platinum(II) and iron(III) usually appear coordinated to ligands in more or less composite molecular architectures. This notion is particularly true when a metal ion is placed in the active center of an enzyme or otherwise integrated into simple biomolecules and proteins. Whereas multifaceted factors affect a charged (metal) centre in a biological environment, the gas-phase provides an interesting medium for elucidating intrinsic interactions between metal ions and biological targets. The idea underlying this doctoral thesis is to highlight how state of the art techniques combining mass spectrometry, IR spectroscopy and computational chemistry can be applied to the study of ionic complexes in an isolated state. In a first section the reactivity behavior of gaseous complexes from the (CH3)3Si+ addition to acetylene has been fully explored by FT-ICR mass spectrometry and ab initio calculations. In this way the C5H11Si+ potential energy surface has been elucidated and the computational results nicely account for the experimental evidence showing an isomerization process from a primarily formed complex (a β-silyl-substituted vinyl cation acquiring an asymmetric cyclic geometry) to CH2=C(CH3)-Si(CH3)2+ silyl cation. The computational methods tested in dealing with the C5H11Si+ ion problem have been further applied to more challenging systems. In a second and third section a comprehensive investigation of the structural features of the key intermediates which are formed from cisplatin by replacement of chloro ligands by water or methionine is described. Here the experimental approach has involved vibrational spectroscopy carried out with a recently designed and assembled apparatus. The NH/OH stretching region has been found highly structurally diagnostic in the aqua complexes where hydrogen bonding interactions are crucial in determining relative conformer stability. The infrared characterization of the monofunctional adducts of platinum(II) drugs with methionine has led to identify distinct modes of interaction with cisplatin and transplatin derived species. In fact, the preferred ligand atom (S or N) seems to be depending on the specific isomer (cis- or trans-) that is reacting with the metal. Cisplatin and transplatin derived species have been sampled both experimentally and computationally, taking into account relativistic effects in the heavy metal. In a fourth task the binding properties of azole ligands toward ferric heme have been examined. Starting from simple ligands such as pyridine, 1-methylimidazole and 1H-1,2,4-triazole, the focus was then directed to imidazole- and triazole-based antifungal drugs. These drugs are known to act as inhibitors of CYP51enzyme, through binding to the heme prosthetic group. Relative binding energies were determined experimentally by energy variable collision induced dissociation experiments performed on the selected ionic complexes and evaluated theoretically by Car-Parrinello molecular dynamics calculations. To this end, theoretical investigations were carried out during a training period spent at the “Parc Cientific de Barcelona”, under the supervision of Research Professor Carme Rovira. Imidazole-based drugs consistently display higher dissociation energies when compared to triazole-based drugs.

Published
2014

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