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Metabolites
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Small Molecules Metabolites in Pharmaceutical Sciences
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Small Molecules Metabolites in Pharmaceutical Sciences

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Pharmacology and Drug Metabolism".

Deadline for manuscript submissions: closed (20 March 2023)

Special Issue Editor

Prof. Dr. Dirk Valkenborg

E-Mail Website
Guest Editor
Center for Statistics, Data Science Institute, Hasselt University, 3590 Diepenbeek, Belgium
Interests: metabolomics; mass spectrometry data analysis; LC-MS; NMR; proteomics; machine learning; artificial intelligence

Special Issue Information

Dear Colleagues,

Metabolites play a crucial role in the field of pharmaceutical sciences—the topic consumes a significant amount of the R&D budget when it comes to discovering new active pharmaceutical ingredients. However, besides product innovation, much metabolomics research conducted at pharmaceutical companies remains hidden from the broader scientific audience. In this Special Issue, we unveil original research on small molecule metabolites in the pharmaceutical industry. Topics include, but are not limited to, antibiotic resistance; interaction with the gut microbiota; biotransformation or degradation, solubility and adsorption; classical ADME and DMPK; metabolic pathways, etc.

We are giving pharmaceutical departments the opportunity to highlight their innovations in analytical methods and bioinformatics. We also invite academic groups to contribute to this effort in order to illustrate the importance of cutting-edge research in pharmaceutical sciences.

The scope of this Special Issue is not limited to any technology and accepts applications in the field of chromatography, mass spectrometry, NMR, Raman, or any other relevant analytical technique.

Prof. Dr. Dirk Valkenborg
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Metabolites is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Prof. Dr. Dirk Valkenborg
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Metabolites is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • drug development
  • ADME
  • DMPK
  • metabolomics
  • small molecules
  • NMR
  • mass spectrometry
  • pharmaceutical sciences

Published Papers (2 papers)

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Research

9 pages, 2210 KiB  
Article
R Shiny App for the Automated Deconvolution of NMR Spectra to Quantify the Solid-State Forms of Pharmaceutical Mixtures
by Piotr Prostko, Jeroen Pikkemaat, Philipp Selter, Michail Lukaschek, Rainer Wechselberger, Tatsiana Khamiakova and Dirk Valkenborg
Metabolites 2022, 12(12), 1248; https://doi.org/10.3390/metabo12121248 - 10 Dec 2022
Cited by 1 | Viewed by 1304
Abstract
Bioavailability and chemical stability are important characteristics of drug products that are strongly affected by the solid-state structure of the active pharmaceutical ingredient (API). In pharmaceutical development and quality control activities, solid-state NMR (ssNMR) has proved to be an excellent tool for the [...] Read more.
Bioavailability and chemical stability are important characteristics of drug products that are strongly affected by the solid-state structure of the active pharmaceutical ingredient (API). In pharmaceutical development and quality control activities, solid-state NMR (ssNMR) has proved to be an excellent tool for the detection and accurate quantification of undesired solid-state forms. To obtain correct quantitative outcomes, the resulting spectrum of an analytical sample should be deconvoluted into the individual spectra of the pure components. However, the ssNMR deconvolution is particularly challenging due to the following: the relatively large line widths that may lead to severe peak overlap, multiple spinning sidebands as a result of applying Magic Angle Spinning (MAS), and highly irregular peak shapes commonly observed in mixture spectra. To address these challenges, we created a tailored and automated deconvolution approach of ssNMR mixture spectra that involves a linear combination modelling (LCM) of previously acquired reference spectra of pure solid-state components. For optimal model performance, the template and mixture spectra should be acquired under the same conditions and experimental settings. In addition to the parameters controlling the contributions of the components in the mixture, the proposed model includes terms for spectral processing such as phase correction and horizontal shifting that are all jointly estimated via a non-linear, constrained optimisation algorithm. Finally, our novel procedure has been implemented in a fully functional and user-friendly R Shiny webtool (hence no local R installation required) that offers interactive data visualisations, manual adjustments to the automated deconvolution results, and the traceability and reproducibility of analyses. Full article
(This article belongs to the Special Issue Small Molecules Metabolites in Pharmaceutical Sciences)
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14 pages, 2487 KiB  
Article
Biological Role of Pazopanib and Sunitinib Aldehyde Derivatives in Drug-Induced Liver Injury
by Maud Maillard, Cécile Arellano, Christelle Vachoux, Christine Chevreau, Nicolas J. Cabaton, Frédéric Pont, Nathalie Saint-Laurent, Thierry Lafont, Etienne Chatelut and Fabienne Thomas
Metabolites 2022, 12(9), 852; https://doi.org/10.3390/metabo12090852 - 11 Sep 2022
Viewed by 1808
Abstract
Tyrosine kinase inhibitors pazopanib and sunitinib are both used to treat advanced renal cell carcinoma but expose patients to an increased risk of hepatotoxicity. We have previously identified two aldehyde derivatives for pazopanib and sunitinib (P-CHO and S-CHO, respectively) in liver microsomes. In [...] Read more.
Tyrosine kinase inhibitors pazopanib and sunitinib are both used to treat advanced renal cell carcinoma but expose patients to an increased risk of hepatotoxicity. We have previously identified two aldehyde derivatives for pazopanib and sunitinib (P-CHO and S-CHO, respectively) in liver microsomes. In this study, we aimed to decipher their role in hepatotoxicity by treating HepG2 and HepaRG hepatic cell lines with these derivatives and evaluating cell viability, mitochondrial dysfunction, and oxidative stress accumulation. Additionally, plasma concentrations of P-CHO were assessed in a cohort of patients treated with pazopanib. Results showed that S-CHO slightly decreased the viability of HepG2, but to a lesser extent than sunitinib, and affected the maximal respiratory capacity of the mitochondrial chain. P-CHO decreased viability and ATP production in HepG2. Traces of P-CHO were detected in the plasma of patients treated with pazopanib. Overall, these results showed that P-CHO and S-CHO affect hepatocyte integrity and could be involved in the pazopanib and sunitinib hepatotoxicity. Full article
(This article belongs to the Special Issue Small Molecules Metabolites in Pharmaceutical Sciences)
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