Editorial: 184 Combinatorial Chemistry & High Throughput Screening, 2017, Vol. 20, No. 3

184 Combinatorial Chemistry & High Throughput Screening, 2017, Vol. 20, No.
3 Editorial
Editorial
Identification of Lead Compounds Using Metabolomic Analysis in Drug Discovery
All diseases are accompanied by symptoms and metabolite changes, and sometimes such metabolic differences are detected
in the very agents that cause the disease. Metabolomic analysis as a non-invasive preliminary method of diagnosis is not an
innovation, since traditional clinical analysis often investigates body metabolite differences and captures changes by analyzing
the inflammatory responses to tumor cells [1].
Innovations apply such reasoning to the most modern methods of drug discovery, allowing examination of previously
imperceptable changes, investigating new diseases and/or perfecting research in older diseases.
Current methodologies in metabolomic analysis include scientific studies that allow the identification of various metabolites
within a metabolome (all the various metabolites of a certain biological system: cell, tissue, organ or organism, which are the
end products of cellular processes). Such metabolomic information provides a better understanding of cellular biology
including functional genomics, proteomics and transcriptomics. In the field of metabolite-based drug discovery, metabolomic
analysis is an emergent approach serving as an excellent tool for discriminating and identifying bioactive compounds based on
multivariate statistics [2-4].
This issue brings reviews concerning various types of metabolomic analyses in drug discovery: gas-chromatography/mass-
spectrometry (GC-MS), nuclear magnetic resonance (NMR)-based metabolomics, liquid chromatography-mass spectrometry
(LC-MS)-based metabolomics, and biomarkers to evaluate different processes, such as enzymatic inhibitions, inflammatory
reponse, etc [5, 6].
A clear example of metabolic analysis as a new non-invasive diagnostic method is the investigation of serum level
variations of substances evidenced due to changes in the intestinal flora in the intestinal diseases We discussed how
metabolomics involves identifying metabolites such as anti-oxidants, amino acids etc., which are screened in the urine, feces
and tissue samples. Certain cases employ advanced tools like GC-MS, 1HNMR and GC-MS/SPME which reveal valuable
information concerning disease severity and differentiation. In this review “Metabolomics as a functional tool in screening
gastro intestinal diseases: Where are we in high throughput screening?”, the prediction of drug toxicity and the detection
of new biomarkers to accurately diagnose turbeculosis is discussed, which was also highlighted in a study by Kumar and co-
workers entitled: The metabolomic strategy in tuberculosis therapy. In Synchronized Fast SPE and UFLC Methods for
the Analyses of Eight Antidiabetic Drugs in Human Plasma, Ali and the co-authors reported on the synchronized fast SPE-
UFLC separation of eight anti-diabetic drugs in human plasma [7, 8].
In silico tools as network strategies are implemented with a holistic approach to chemical processes involving metabolites
towards the identification of lead compounds in drug discovery [9]. The study of Wathieu et al. entitled “MSD-MAP: A
Network-Based Systems Biology Platform for Predicting Disease-Metabolite Links” introduced the MSD-MAP (Multi
Scale Disease-Metabolite Association Platform), a powerful computational tool for hypothesizing new links between diseases
and metabolites, and for characterizing the functional basis of those links in a systems biology context. “Combined Approach
of QSAR and Docking Studies for the Design of Local Anaesthetic Agents” is the work of Zhang and his colleagues, who
used QSAR and the docking analysis of the previously synthesized benzotriazolyl derivatives modelled for their local
anaesthetic action in computer assisted multiple regression analysis. Prabhu and co-workers studied the derivatives of
bisubstrate analog farnesyl transferase inhibitors against Leishmania CAAX prenyl protease I, and reported this investigation in
the article entitled “Exploration of new and potent lead molecules against CAAX prenyl protease I of Leishmania
donovani through Pharmacophore based virtual screening approach”. This issue also reports on “Protein modeling and
molecular dynamics simulation of cloned Regucalcin (RGN) gene from Bubalus bubalis” studied by Pillai and co-authors,
who used PCR amplification and MD simulations to examine the protein from structural and functional aspects.
We, the Guest-Editors, would like to express our gratitude to the authors who contributed to this special issue, reporting
investigations on various aspects in the “Identification of lead compounds using metabolomic analysis in drug discovery”.
1875-5402/17 $58.00+.00 © 2017 Bentham Science Publishers

Editorial Combinatorial Chemistry & High Throughput Screening, 2017, Vol. 20, No. 3 185
REFERENCES
[1] Emwas, A.H.; Luchinat, C.; Turano, P.; Tenori, L.; Roy, R.; Salek, R.M.; Ryan, D.; Merzaban, J. S.; Kaddurah-Daouk, R.; Zeri, A. C.; Gowda,
G.A.N.; Raftery, D.; Wang, Y.L.; Brennan, L.; Wishart, D.S. Standardizing the experimental conditions for using urine in NMR-based metabolomic
studies with a particular focus on diagnostic studies: a review. Metabolomics, 2015, 11(4), 872-894.
[2] Ayouni, K.; Berboucha-Rahmani, M.; Kim, H. K.; Atmani, D.; Verpoorte, R.; Choi, Y. H. Metabolomic tool to identify antioxidant compounds of
Fraxinus angustifolia leaf and stem bark extracts. Ind. Crop. Prod., 2016, 88, 65-77.
[3] Masson, J.; Liberto, E.; Beolor, J. C.; Brevard, H.; Bicchi, C.; Rubiolo, P. Oxygenated heterocyclic compounds to differentiate Citrus spp. essential oils
through metabolomic strategies. Food Chem., 2016, 206, 223-233.
[4] Merchak, N.; Silvestre, V.; Rouger, L.; Giraudeau, P.; Rizk, T.; Bejjani, J.; Akoka, S. Precise and rapid isotopomic analysis by H-1-C-13 2D NMR:
Application to triacylglycerol matrices. Talanta 2016, 156, 239-244.
[5] Farre, G.; Perez-Fons, L.; Decourcelle, M.; Breitenbach, J.; Hem, S.; Zhu, C. F.; Capell, T.; Christou, P.; Fraser, P. D.; Sandmann, G. Metabolic
engineering of astaxanthin biosynthesis in maize endosperm and characterization of a prototype high oil hybrid. Transgenic Res., 2016, 25 (4), 477-
489.
[6] Wang, Y.; Liu, S.; Hu, Y.; Li, P.; Wan, J.B. Current state of the art of mass spectrometry-based metabolomics studies – a review focusing on wide
coverage, high throughput and easy identification. RSC Adv., 2015, 5, 78728-78737.
[7] Liu, R. X.; Cheng, J. H.; Yang, J. W.; Ding, X. H.; Yang, S. G.; Dong, F. T.; Guo, N.; Liu, S. J., GC-MS-based plasma metabolomic investigations of
morphine dependent rats at different states of euphoria, tolerance and naloxone-precipitated withdrawal. Metab. Brain Dis., 2015, 30(3), 767-776.
[8] Chen, Y.Y.; Duan, J.A.; Guo, J.M.; Shang, E.X.; Tang, Y.P.; Qian, Y.F.; Tao, W.W.; Liu, P. Yuanhuapine-induced intestinal and hepatotoxicity were
correlated with disturbance of amino acids, lipids, carbohydrate metabolism and gut microflora function: A rat urine metabonomic study. J.
Chromatogr. B Analyt. Technol. Biomed. Life Sci., 2016, 1026, 183-192.
[9] Chagas-Paula, D. A.; Oliveira, T. B.; Zhang, T.; Edrada-Ebel, R.; Da Costa, F. B., Prediction of Anti-inflammatory Plants and Discovery of Their
Biomarkers by Machine Learning Algorithms and Metabolomic Studies. Planta Med., 2015, 81 (6), 450-458.
Luciana Scotti Marcus T. Scotti Ericsson Coy-Barrera

Federal University of Paraíba Federal University of Paraíba Department of Chemistry,
Campus I, 58051-900, Campus I, 58051-900, Universidad Militar Nueva Granada,
João Pessoa-PB, Brazil João Pessoa-PB, Brazil Campus Nueva Granada, Cajicá,
Tel: +55 (83) 35675955 Tel: +55 (83) 35675955 Cundinamarca, Colombia, USA
E-mail: [email protected] E-mail: [email protected] E-mail: [email protected]

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184 Combinatorial Chemistry & High Throughput Screening, 2017, Vol. 20, No.

1875-5402/17 $58.00+.00 © 2017 Bentham Science Publishers

Luciana Scotti Marcus T. Scotti Ericsson Coy-Barrera

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