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Molecules. 2018 Jan 3;23(1). pii: E103. doi: 10.3390/molecules23010103.

SistematX, an Online Web-Based Cheminformatics Tool for Data Management of Secondary Metabolites.

Author information

1
Postgraduate Program in Natural Products and Synthetic Bioactive, IPeFarM, Federal University of Paraíba, Campus I, Cidade Universitária, João Pessoa 58051-900, PB, Brazil. mtscotti@gmail.com.
2
Postgraduate Program in Natural Products and Synthetic Bioactive, IPeFarM, Federal University of Paraíba, Campus I, Cidade Universitária, João Pessoa 58051-900, PB, Brazil. chonny622@gmail.com.
3
Department of Pharmacy, Federal University of Sergipe (UFS-SE), Av. Marechal Rondon s/n, Jd. Rosa Elze, São Cristóvão 49100-000, SE, Brazil. tiago.branquinho@ufs.br.
4
AsterBioChem Research Team, Laboratory of Pharmacognosy, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo (USP), Av. do Café s/n, Ribeirão Preto 14040-903, SP, Brazil. tiago.branquinho@ufs.br.
5
Postgraduate Program in Natural Products and Synthetic Bioactive, IPeFarM, Federal University of Paraíba, Campus I, Cidade Universitária, João Pessoa 58051-900, PB, Brazil. renan0paiva@hotmail.com.
6
Postgraduate Program in Natural Products and Synthetic Bioactive, IPeFarM, Federal University of Paraíba, Campus I, Cidade Universitária, João Pessoa 58051-900, PB, Brazil.
7
Postgraduate Program in Natural Products and Synthetic Bioactive, IPeFarM, Federal University of Paraíba, Campus I, Cidade Universitária, João Pessoa 58051-900, PB, Brazil. ricardo.p.rodrigues@ufes.br.
8
Postgraduate Program in Natural Products and Synthetic Bioactive, IPeFarM, Federal University of Paraíba, Campus I, Cidade Universitária, João Pessoa 58051-900, PB, Brazil. luciana.scotti@gmail.com.
9
AsterBioChem Research Team, Laboratory of Pharmacognosy, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo (USP), Av. do Café s/n, Ribeirão Preto 14040-903, SP, Brazil. febcosta@fcfrp.usp.br.

Abstract

The traditional work of a natural products researcher consists in large part of time-consuming experimental work, collecting biota to prepare and analyze extracts and to identify innovative metabolites. However, along this long scientific path, much information is lost or restricted to a specific niche. The large amounts of data already produced and the science of metabolomics reveal new questions: Are these compounds known or new? How fast can this information be obtained? To answer these and other relevant questions, an appropriate procedure to correctly store information on the data retrieved from the discovered metabolites is necessary. The SistematX (http://sistematx.ufpb.br) interface is implemented considering the following aspects: (a) the ability to search by structure, SMILES (Simplified Molecular-Input Line-Entry System) code, compound name and species; (b) the ability to save chemical structures found by searching; (c) compound data results include important characteristics for natural products chemistry; and (d) the user can find specific information for taxonomic rank (from family to species) of the plant from which the compound was isolated, the searched-for molecule, and the bibliographic reference and Global Positioning System (GPS) coordinates. The SistematX homepage allows the user to log into the data management area using a login name and password and gain access to administration pages. In this article, we introduced a modern and innovative web interface for the management of a secondary metabolite database. With its multiplatform design, it is able to be properly consulted via the internet and managed from any accredited computer. The interface provided by SistematX contains a wealth of useful information for the scientific community about natural products, highlighting the locations of species from which compounds are isolated.

KEYWORDS:

SistematX; data management; online web-based tool; secondary metabolites

PMID:
29301376
PMCID:
PMC6017134
DOI:
10.3390/molecules23010103
[Indexed for MEDLINE]
Free PMC Article

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