Investigation of the species-dependent in vitro metabolism of BAL30630 by stable isotope labeling and isotope exchange experiments analyzed by capillary liquid chromatography coupled to mass spectrometry

Wind, Mathias; Grunwald, Helge; Gebhardt, Klaus; Illig, K. J.; Spickermann, Jochen; Nuoffer, C; Roussel, Patrick; Klauer, Dominique; Fullhardt, Pascal; Schmitt‐Hoffmann, Anne; Schleimer, Michael

doi:10.1016/j.chroma.2009.03.022

Cited by 7 publications

(3 citation statements)

References 19 publications

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“…Stable isotopic labeling studies [193, 299] and hydrogen/deuterium exchange reactions [300–302] are commonly applied in drug metabolism studies. Proteomics approaches use labeling studies for the quantification of peptides and proteins [303–305] as well as mass defect isotopomer studies [306, 307].…”

Section: Mass Spectral Interpretationmentioning

confidence: 99%

Advances in structure elucidation of small molecules using mass spectrometry

2010

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The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybrid mass spectrometric and orthogonal chromatographic approaches. The latter part discusses mass spectral data handling strategies, which includes background and noise subtraction, adduct formation and detection, charge state determination, accurate mass measurements, elemental composition determinations, and complex data-dependent setups with ion maps and ion trees. The importance of mass spectral library search algorithms for tandem mass spectra and multiple-stage MS(n) mass spectra as well as mass spectral tree libraries that combine multiple-stage mass spectra are outlined. The successive chapter discusses mass spectral fragmentation pathways, biotransformation reactions and drug metabolism studies, the mass spectral simulation and generation of in silico mass spectra, expert systems for mass spectral interpretation, and the use of computational chemistry to explain gas-phase phenomena. A single chapter discusses data handling for hyphenated approaches including mass spectral deconvolution for clean mass spectra, cheminformatics approaches and structure retention relationships, and retention index predictions for gas and liquid chromatography. The last section reviews the current state of electronic data sharing of mass spectra and discusses the importance of software development for the advancement of structure elucidation of small molecules.Electronic supplementary materialThe online version of this article (doi:10.1007/s12566-010-0015-9) contains supplementary material, which is available to authorized users.

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Section: Mass Spectral Interpretationmentioning

confidence: 99%

Advances in structure elucidation of small molecules using mass spectrometry

2010

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“…From the analysis of the metabolic pattern in microsomes, products of carbamate hydrolysis were characterized. This hydrolysis was highly species dependent (Wind et al, 2009).…”

Section: Pharmacokineticsmentioning

confidence: 97%

Searching new antifungals: The use of in vitro and in vivo methods for evaluation of natural compounds

Scorzoni

Sangalli-Leite

Singulani

et al. 2016

Journal of Microbiological Methods

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In the last decades, the increased number of immunocompromised patients has led to the emergence of many forms of fungal infections. Furthermore, there are a restricted arsenal of antifungals available and an increase in the development of resistance to antifungal drugs. Because of these disadvantages, the search for new antifungal agents in natural sources has increased. The development of these new antifungal drugs involves various steps and methodologies. The evaluation of the in vitro antifungal activity and cytotoxicity are the first steps in the screening. There is also the possibility of antifungal combinations to improve the therapy and reduce toxicity. Despite that, the application of the new antifungal candidate could be used in association with photodynamic therapy or using nanotechnology as an ally. In vivo tests can be performed to evaluate the efficacy and toxicity using conventional and alternative animal models. In this work, we review the methods available for the evaluation of the antifungal activity and safety of natural products, as well as the recent advances of new technology in the application of natural products for antifungal therapy.

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“…48 Instead, MS is utilized as a powerful tool to give important clues to the structure of lead features within crude samples and enable prioritization for purification and future study. If challenges arise, complementary techniques, such as LC−NMR, 33 genome analysis, 49 and/or isotopic labeling 50 may provide valuable insights.…”

Section: ■ Establishing Goalsmentioning

confidence: 99%

Collision-Induced Dissociation Mass Spectrometry: A Powerful Tool for Natural Product Structure Elucidation

Johnson

Carlson

2015

Anal. Chem.

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Mass spectrometry is a powerful tool in natural product structure elucidation, but our ability to directly correlate fragmentation spectra to these structures lags far behind similar efforts in peptide sequencing and proteomics. Often, manual data interpretation is required and our knowledge of the expected fragmentation patterns for many scaffolds is limited, further complicating analysis. Here, we summarize advances in natural product structure elucidation based upon the application of collision induced dissociation fragmentation mechanisms.

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Investigation of the species-dependent in vitro metabolism of BAL30630 by stable isotope labeling and isotope exchange experiments analyzed by capillary liquid chromatography coupled to mass spectrometry

Cited by 7 publications

References 19 publications

Advances in structure elucidation of small molecules using mass spectrometry

Advances in structure elucidation of small molecules using mass spectrometry

Searching new antifungals: The use of in vitro and in vivo methods for evaluation of natural compounds

Collision-Induced Dissociation Mass Spectrometry: A Powerful Tool for Natural Product Structure Elucidation

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