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725 results on '"Spiteller, Michael"'

8. Intestinal Dysbiosis Amplifies Acetaminophen-Induced Acute Liver Injury

Author

Schneider, Kai Markus, Elfers, Carsten, Ghallab, Ahmed, Schneider, Carolin Victoria, Galvez, Eric J.C., Mohs, Antje, Gui, Wenfang, Candels, Lena Susanna, Wirtz, Theresa Hildegard, Zuehlke, Sebastian, Spiteller, Michael, Myllys, Maiju, Roulet, Alain, Ouzerdine, Amirouche, Lelouvier, Benjamin, Kilic, Konrad, Liao, Lijun, Nier, Anika, Latz, Eicke, Bergheim, Ina, Thaiss, Christoph A., Hengstler, Jan G., Strowig, Till, and Trautwein, Christian

Published
2021
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14. A stochastic dynamic mass spectrometric diffusion method and its application to 3D structural analysis of the analytes

Author

Ivanova Bojidarka and Spiteller Michael

Subjects
3d structural analysis, diffusion, mass spectrometry, quantum chemistry, Chemistry, QD1-999
Abstract

There is a straightforward line in the recent development of the functional model connecting the experimental mass spectrometric variable intensity of a peak of an analyte ion with its thermodynamic, kinetic and diffusion parameters. It has been shown that the temporal behavior of the outcome intensity obeys a certain law: ${{\text{D}}_{{\text{SD}}}}{\text{ }} = {\text{ }}1.3193{\text{ }} \times {\text{ }}{10^{ - 14}}{\text{ }} \times {\text{ }}A{\text{ }} \times {\text{ }}{{(\overline {{I^2}} - {{(\bar I)}^2})} \over {{{(I - \bar I)}^2}}}.$DSD = 1.3193 × 10−14 × A × (I2¯−(I¯)2)(I−I¯)2. This formula is universally applicable and empirically testable and verifiable. It connects the intensity with the so-called stochastic dynamic diffusion “DSD” parameter. Its application to small-scale research, so far, using soft-ionization electrospray, atmospheric pressure chemical ionization, matrix-assisted laser desorption/ionization or collision-induced dissociation methods has shown that the DSD parameter is linearly connected with the so-called quantum chemical diffusion parameter “DQC,” obtained within Arrhenius’s theory. Therefore, the DSD parameter connects experimental measurable parameters of ions with their three-dimensional (3D) molecular and electronic structures. The corroborated empirical proof, so far, has convincingly argued that the mass spectrometry appears to be not only a robust instrumentation for highly accurate, precise and selective quantification but also is capable of providing the exact 3D molecular structure of the analytes, when it is used complementary to high accuracy methods of the computational quantum chemistry.

Published
2019
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40. LC-MS Analysis, Computational Investigation, and Antimalarial Studies of Azadirachta indica Fruit.

Author

Faloye, Kolade O, Adesida, Stephen A, Oguntimehin, Samuel A, Adewole, Adetola H, Omoyeni, Olajide B, Fajobi, Sunday J, Ugwo, Jeremiah P, Asiyanbola, Isaac D, Bamimore, Victoria O, Fakola, Emmanuel G, Oladiran, Olayemi J, and Spiteller, Michael

Subjects
NEEM, LIQUID chromatography-mass spectrometry, FRONTIER orbitals, DENSITY functionals, DENSITY functional theory, ELECTRIC potential
Abstract

Malaria is a deadly disease that continues to pose a threat to children and maternal well-being. This study was designed to identify the chemical constituents in the ethanolic fruit extract of Azadirachta indica, elucidate the pharmacological potentials of identified phytochemicals through the density functional theory method and carry out the antimalarial activity of extract using chemosuppression and curative models. The liquid chromatography-mass spectrometry (LC-MS) analysis of the ethanolic extract was carried out, followed by the density functional theory studies of the identified phytochemicals using B3LYP and 6-31G (d, p) basis set. The antimalarial assays were performed using the chemosuppression (4 days) and curative models. The LC-MS fingerprint of the extract led to the identification of desacetylnimbinolide, nimbidiol, O-methylazadironolide, nimbidic acid, and desfurano-6α-hydroxyazadiradione. Also, the frontier molecular orbital properties, molecular electrostatic potential, and dipole moment studies revealed the identified phytochemicals as possible antimalarial agents. The ethanolic extract of A indica fruit gave 83% suppression at 800 mg/kg, while 84% parasitaemia clearance was obtained in the curative study. The study provided information about the phytochemicals and background pharmacological evidences of the antimalarial ethnomedicinal claim of A indica fruit. Thus, isolation and structure elucidation of the identified phytochemicals from the active ethanolic extract and extensive antimalarial studies towards the discovery of new therapeutic agents is recommended for further studies. [ABSTRACT FROM AUTHOR]

Published
2023
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