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Mass Spectrometry: Quantitative and Qualitative Analysis in Pharmaceutical Research
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Mass Spectrometry: Quantitative and Qualitative Analysis in Pharmaceutical Research

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (31 July 2024) | Viewed by 5841

Special Issue Editors

Dr. Yan Jin

E-Mail Website
Guest Editor
Division of Pharmaceutics and Pharmacology, College of Pharmacy & Comprehensive Cancer Center, The Ohio State University, Columbus, OH 43210, USA
Interests: pharmacology; liquid chromatography–mass spectrometry; high-resolution mass spectrometry; bioanalysis; pharmacokinetics; bioactive compounds
Prof. Dr. Lei Fu

E-Mail Website
Guest Editor
School of Pharmacy, Shanghai Jiao Tong University, Shanghai 200240, China
Interests: liquid chromatography–mass spectrometry; high-resolution mass spectrometry; affinity selection-mass spectrometry; medicinal chemistry; drug discovery and development; bioactive compounds

Special Issue Information

Dear Colleagues,

Mass spectrometry (MS) is now recognized as a standard bioanalytical technique with a wide range of applications in both quantitative and qualitative analysis. Due to its high sensitivity, specificity, and capability to provide faster results and rapid clinical feedback when coupled with other techniques, MS-based techniques are widely utilized in pharmaceutical research to elucidate the underlying pharmacokinetics, pharmacodynamics, and toxicity in various analytes, including new molecular entities, natural products, impurities, metabolites, and biomarkers.

This Special Issue of Molecules aims to update research trends in utilizing MS as a vital tool for both preclinical and clinical bioanalysis. We invite experts from the field to submit their original research work and reviews focusing on the development and application of quantitative and qualitative analysis MS methods.

Dr. Yan Jin
Prof. Dr. Lei Fu
Guest Editors

Manuscript Submission Information

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Published Papers (3 papers)

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Research

31 pages, 18598 KiB  
Article
A Comprehensive Study to Determine the Residual Elimination Pattern of Major Metabolites of Amoxicillin–Sulbactam Hybrid Molecules in Rats by UPLC–MS/MS
by Feike Zhao, Xueyan Sun, Jian Li, Junyuan Du, Zhiyi Wu, Shujuan Liu, Liangzhu Chen and Binghu Fang
Molecules 2024, 29(10), 2169; https://doi.org/10.3390/molecules29102169 - 7 May 2024
Viewed by 803
Abstract
Amoxicillin and sulbactam are widely used in animal food compounding. Amoxicillin–sulbactam hybrid molecules are bicester compounds made by linking amoxicillin and sulbactam with methylene groups and have good application prospects. However, the residual elimination pattern of these hybrid molecules in animals needs to [...] Read more.
Amoxicillin and sulbactam are widely used in animal food compounding. Amoxicillin–sulbactam hybrid molecules are bicester compounds made by linking amoxicillin and sulbactam with methylene groups and have good application prospects. However, the residual elimination pattern of these hybrid molecules in animals needs to be explored. In the present study, the amoxicillin–sulbactam hybrid molecule (AS group) and a mixture of amoxicillin and sulbactam (mixture group) were administered to rats by gavage, and the levels of the major metabolites of amoxicillin, amoxicilloic acid, amoxicillin diketopiperazine, and sulbactam were determined by UPLC–MS/MS. The residue elimination patterns of the major metabolites in the liver, kidney, urine, and feces of rats in the AS group and the mixture group were compared. The results showed that the total amount of amoxicillin, amoxicilloic acid, amoxicillin diketopiperazine, and the highest concentration of sulbactam in the liver and kidney samples of the AS group and the mixture group appeared at 1 h after drug withdrawal. Between 1 h and 12 h post discontinuation, the total amount of amoxicillin, amoxicilloic acid, and amoxicillin diketopiperazine in the two tissues decreased rapidly, and the elimination half-life of the AS group was significantly higher than that in the mixture group (p < 0.05); the residual amount of sulbactam also decreased rapidly, and the elimination half-life was not significantly different (p > 0.05). In 72 h urine samples, the total excretion rates were 60.61 ± 2.13% and 62.62 ± 1.73% in the AS group and mixture group, respectively. The total excretion rates of fecal samples (at 72 h) for the AS group and mixture group were 9.54 ± 0.26% and 10.60 ± 0.24%, respectively. These results showed that the total quantity of amoxicillin, amoxicilloic acid, and amoxicillin diketopiperazine was eliminated more slowly in the liver and kidney of the AS group than those of the mixture group and that the excretion rate through urine and feces was essentially the same for both groups. The residual elimination pattern of the hybrid molecule in rats determined in this study provides a theoretical basis for the in-depth development and application of hybrid molecules, as well as guidelines for the development of similar drugs. Full article
(This article belongs to the Special Issue Mass Spectrometry: Quantitative and Qualitative Analysis in Pharmaceutical Research)
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13 pages, 3163 KiB  
Article
Study on Pharmacokinetics and Metabolic Profiles of Novel Potential PLK-1 Inhibitors by UHPLC-MS/MS Combined with UHPLC-Q-Orbitrap/HRMS
by Lin Wang, Hui Lei, Jing Lu, Wenyan Wang, Chunjiao Liu, Yunjie Wang, Yifei Yang, Jingwei Tian and Jianzhao Zhang
Molecules 2023, 28(6), 2550; https://doi.org/10.3390/molecules28062550 - 10 Mar 2023
Viewed by 1936
Abstract
PLK-1 (Polo-like kinase-1) plays an essential role in cytokinesis, and its aberrant expression is considered to be keenly associated with a wide range of cancers. It has been selected as an appealing target and small-molecule inhibitors have been developed and studied in clinical [...] Read more.
PLK-1 (Polo-like kinase-1) plays an essential role in cytokinesis, and its aberrant expression is considered to be keenly associated with a wide range of cancers. It has been selected as an appealing target and small-molecule inhibitors have been developed and studied in clinical trials. Unfortunately, most have been declared as failures due to the poor therapeutic response and off-target toxicity. In the present study, a novel potent PLK-1 inhibitor, compound 7a, was designed and synthetized. 1H NMR, 13C NMR, 19F NMR and mass spectrum were comprehensively used for the compound characterization. The compound exhibited higher potency against PLK-1 kinase, HCT-116 and NCI-H2030 cell lines than the positive control. Molecular docking indicated that the binding mode that the ATP binding site of PLK-1 was occupied by the compound. Then, a UHPLC-MS/MS method was established and validated to explore the pharmacokinetic behavior of the drug candidate. The method had good selectivity, high sensitivity and wide linearity. The exposure increased linearly with the dose, but the oral bioavailability was not satisfactory enough. Then, the metabolism was studied using liver microsomes by UHPLC-Q-Orbitrap/HRMS. Our research first studied the pharmacokinetic metabolic characteristics of 7a and may serve as a novel lead compound for the development of PLK-1 inhibitors. Full article
(This article belongs to the Special Issue Mass Spectrometry: Quantitative and Qualitative Analysis in Pharmaceutical Research)
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17 pages, 2157 KiB  
Article
Use of MALDI-TOF MS to Discriminate between Aflatoxin B1-Producing and Non-Producing Strains of Aspergillus flavus
by Lukas Hleba, Miroslava Hlebova, Anton Kovacik, Jana Petrova, Zuzana Maskova, Juraj Cubon and Peter Massanyi
Molecules 2022, 27(22), 7861; https://doi.org/10.3390/molecules27227861 - 14 Nov 2022
Cited by 10 | Viewed by 2255
Abstract
Aflatoxin B1 (AFB1) is one of the most toxic mycotoxins. One of the producers of AFB1 is Aspergillus flavus. Therefore, its rapid identification plays a key role in various sectors of the food and feed industry. MALDI-TOF mass [...] Read more.
Aflatoxin B1 (AFB1) is one of the most toxic mycotoxins. One of the producers of AFB1 is Aspergillus flavus. Therefore, its rapid identification plays a key role in various sectors of the food and feed industry. MALDI-TOF mass spectrometry is one of the fastest and most accurate methods today. Therefore, the aim of this research was to develop the rapid identification of producing and non-producing strains of A. flavus based on the entire mass spectrum. To accomplish the main goal a different confirmatory MALDI-TOF MS and TLC procedures such as direct AFB1 identification by scraping from TLC plates, A. flavus mycelium, nutrient media around A. flavus growth, and finally direct AFB1 identification from infected wheat and barley grains had to be conducted. In this experiment, MALDI-TOF mass spectrometry with various modifications was the main supporting technology. All confirmatory methods confirmed the presence of AFB1 in the samples of aflatoxin-producing strains of A. flavus and vice versa; AFB1 was not detected in the case of non-producing strains. Entire mass spectra (from 2 to 20 kDa) of aflatoxin-producing and non-producing A. flavus strains were collected, statistically analyzed and clustered. An in-depth analysis of the obtained entire mass spectra showed differences between AFB1-producing and non-producing strains of A. flavus. Statistical and cluster analysis divided AFB1-producing and non-producing strains of A. flavus into two monasteries. The results indicate that it is possible to distinguish between AFB1 producers and non-producers by comparing the entire mass spectra using MALDI-TOF MS. Finally, we demonstrated that if there are established local AFB1-producing and non-producing strains of A. flavus, the entire mass spectrum database identification of aflatoxigenic A. flavus strains can be even faster and cheaper, without the need to identify the toxin itself. Full article
(This article belongs to the Special Issue Mass Spectrometry: Quantitative and Qualitative Analysis in Pharmaceutical Research)
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