Special Issue "Metabolomics-Driven Drug Discovery and Evaluation"

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

Deadline for manuscript submissions: 10 July 2023 | Viewed by 2794

Special Issue Editors

School of Pharmacy and MOE Key Laboratory of Drug Quality Control & Pharmacovigilance, China Pharmaceutical University, 24 Tongjia Lane, Nanjing 210009, China
Interests: analytical metabolomics; functional metabolomics; pharmacometabolomics; LC/MS; chemical derivatizations
Institute of Chinese Medical Sciences (ICMS) and State Key Laboratory of Quality Research in Chinese Medicine, University of Macau, Research Building N22 Avenida da Universidade, Taipa, Macau, China
Interests: Lipidomics; metabolomics; Chinese Medicines; Metabolic Diseases; LC/MS
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Special Issue Information

Dear Colleagues,

Over the past few decades, metabolomics have evolved from a pure exploratory tool to a more mature quantitative biochemical technology. Metabolomics has now become an accepted and widely applied approach in drug development and evaluation. Functional metabolomics can help to find targets for drug development, suggest the mechanism of drug action, and indicate binding partners of compounds. Pharmacometabolomics play a crucial role in therapeutic drug monitoring (TDM) and clinical individualized drug therapy. Meanwhile, biologically active metabolites are a valuable resource for the development of drug candidates. 
This Special Issue seeks novel research contributions in, but not limited to, the following areas:

  • Targets discovery for drug development;
  • Mechanism of drug action;  
  • Metabolomics “Big Data” driven strategy for drug discovery; 
  • Drug individual response; 
  • The function of biologically active metabolites;
  • Drug repurposing;
  • Pharmaceutical applications of metabolomics.

We welcome and look forward to your submissions.

Dr. Fengguo Xu
Dr. Jianbo Wan
Guest Editors

Manuscript Submission Information

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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 2200 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.


  • metabolomics-driven drug discovery
  • functional metabolomics
  • pharmacometabolomics
  • analytical metabolomics
  • drug repurposing

Published Papers (1 paper)

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Comparative Investigation of Raw and Processed Radix Polygoni Multiflori on the Treatment of Vascular Dementia by Liquid Chromatograph−Mass Spectrometry Based Metabolomic Approach
Metabolites 2022, 12(12), 1297; https://doi.org/10.3390/metabo12121297 - 19 Dec 2022
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Radix Polygoni Multiflori (PM) is a well−known nootropic used in traditional Chinese medicine (TCM). Considering the efficacy and application discrepancy between raw (RPM) and processed PM (PPM), the similarities and differences between them in the treatment of vascular dementia (VaD) is intriguing. In [...] Read more.
Radix Polygoni Multiflori (PM) is a well−known nootropic used in traditional Chinese medicine (TCM). Considering the efficacy and application discrepancy between raw (RPM) and processed PM (PPM), the similarities and differences between them in the treatment of vascular dementia (VaD) is intriguing. In this study, a VaD rat model was constructed by 2−vessel occlusion (2−VO). During 28 days of treatment, plasma was collected on days 7, 14, 21, and 28 after the start of dosing and the metabolic profile was analyzed by HPLC−MS/MS−based metabolomics. The Morris Water Maze Test, hematoxylin–eosin and Nissl staining, and biochemical analysis were used to assess cognitive function, pathogenic alterations and oxidative stress, respectively. RPM and PPM effectivelyreducedthe 2VO−induced cognitive impairment and mitigated histological alterations in hippocampus tissue. The 2−VO model significantly elevated MDA level and decreased SOD activity and GSH level, indicating severe oxidative stress, which could also be attenuated by RPM and PPM treatment. RPM outperformed PPM in decreasing MDA levels while PPM outperformed RPM in increasing GSH levels. Differential metabolites were subjected to Metabolite Set Enrichment Analysis (MSEA) and genes corresponding to proteins having interactions with metabolites were further annotated with Gene Ontology (GO). Both RPM and PPM ameliorated VaD−relevant vitamin B6 metabolism, pentose phosphate pathways, and taurine and hypotaurine metabolism. In addition, the metabolism of cysteine and methionine was regulated only by RPM, and riboflavin metabolism was modulated only by PPM. The results suggested that raw and processed PM had comparable efficacy in the treatment of VaD but also with some mechanistic differenece. Full article
(This article belongs to the Special Issue Metabolomics-Driven Drug Discovery and Evaluation)
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