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Metabolites
Special Issues
Metabolomics-Driven Drug Discovery and Evaluation
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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: closed (10 July 2023) | Viewed by 9162

Special Issue Editors

Dr. Fengguo Xu

E-Mail Website
Guest Editor
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
Dr. Jianbo Wan

E-Mail Website
Guest Editor
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
Special Issues, Collections and Topics in MDPI journals

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

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

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

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

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Research

14 pages, 1027 KiB  
Article
Identification of the Biosynthetic Gene Cluster of New Piperazic Acid-Containing Lipopeptides with Cytotoxic Activity in the Genome of Marine Streptomyces PHM034
by Ana Ceniceros, Librada Cañedo, Carmen Méndez, Carlos Olano, Carmen Schleissner, Carmen Cuevas, Fernando de la Calle and José A. Salas
Metabolites 2023, 13(10), 1091; https://doi.org/10.3390/metabo13101091 - 18 Oct 2023
Cited by 1 | Viewed by 2114
Abstract
Three novel lipopeptides, PM130391 (1), PM130392 (2), and PM140293 (3) were obtained from cultures of Streptomyces tuirus PHM034 isolated from a marine sediment. Structural elucidation of the three compounds showed they belong to the nonribosomal peptides family, and they all contain an acylated alanine, [...] Read more.
Three novel lipopeptides, PM130391 (1), PM130392 (2), and PM140293 (3) were obtained from cultures of Streptomyces tuirus PHM034 isolated from a marine sediment. Structural elucidation of the three compounds showed they belong to the nonribosomal peptides family, and they all contain an acylated alanine, three piperazic acids, a methylated glycine, and an N-hydroxylated alanine. The difference between the three compounds resides in the acyl chain bound to the alanine residue. All three compounds showed cytotoxic activity against human cancer cell lines. Genome sequence and bioinformatics analysis allowed the identification of the gene cluster responsible for the biosynthesis. Inactivation of a nonribosomal peptide synthase of this cluster abolished the biosynthesis of the three compounds, thus demonstrating the involvement of this cluster in the biosynthesis of these lipopeptides. Full article
(This article belongs to the Special Issue Metabolomics-Driven Drug Discovery and Evaluation)
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13 pages, 11519 KiB  
Article
Feature-Based Molecular Networking Facilitates the Comprehensive Identification of Differential Metabolites in Diabetic Cognitive Dysfunction Rats
by Ke Du, Chuanjia Zhai, Xuejiao Li, Hongchuan Gang and Xiaoyan Gao
Metabolites 2023, 13(4), 538; https://doi.org/10.3390/metabo13040538 - 10 Apr 2023
Cited by 3 | Viewed by 2028
Abstract
Cognitive dysfunction is a frequent complication of type 2 diabetes mellitus (T2DM), usually accompanied by metabolic disorders. However, the metabolic changes in diabetic cognitive dysfunction (DCD) patients, especially compared to T2DM groups, are not fully understood. Due to the subtle differences in metabolic [...] Read more.
Cognitive dysfunction is a frequent complication of type 2 diabetes mellitus (T2DM), usually accompanied by metabolic disorders. However, the metabolic changes in diabetic cognitive dysfunction (DCD) patients, especially compared to T2DM groups, are not fully understood. Due to the subtle differences in metabolic alterations between DCD groups and T2DM groups, the comprehensive detection of the untargeted metabolic profiles of hippocampus and urine samples of rats was conducted by LC–MS, considering the different ionization modes and polarities of the examined compounds, and feature-based molecular networking (FBMN) was performed to help identify differential metabolites from a comprehensive perspective in this study. In addition, an association analysis of the differential metabolites in hippocampus and urine was conducted by the O2PLS model. Finally, a total of 71 hippocampal tissue differential metabolites and 179 urine differential metabolites were identified. The pathway enrichment results showed that glutamine and glutamate metabolism, alanine, aspartate, and glutamate metabolism, glycerol phospholipid metabolism, TCA cycle, and arginine biosynthesis in the hippocampus of DCD animals were changed. Seven metabolites (AUC > 0.9) in urine appeared as key differential metabolites that might reflect metabolic changes in the target tissue of DCD rats. This study showed that FBMN facilitated the comprehensive identification of differential metabolites in DCD rats. The differential metabolites may suggest an underlying DCD and be considered as potential biomarkers for DCD. Large samples and clinical experiments are needed for the subsequent elucidation of the possible mechanisms leading to these alterations and the verification of potential biomarkers. Full article
(This article belongs to the Special Issue Metabolomics-Driven Drug Discovery and Evaluation)
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20 pages, 6101 KiB  
Article
Comparative Investigation of Raw and Processed Radix Polygoni Multiflori on the Treatment of Vascular Dementia by Liquid Chromatograph−Mass Spectrometry Based Metabolomic Approach
by Fengye Wu, Yunlin Li, Wenya Liu, Ran Xiao, Benxing Yao, Mingzhe Gao, Di Xu and Junsong Wang
Metabolites 2022, 12(12), 1297; https://doi.org/10.3390/metabo12121297 - 19 Dec 2022
Cited by 4 | Viewed by 2402
Abstract
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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