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

被引:39
|
作者
Scotti, Marcus Tullius [1 ]
Herrera-Acevedo, Chonny [1 ]
Oliveira, Tiago Branquinho [2 ,3 ]
Oliveira Costa, Renan Paiva [1 ]
Konno de Oliveira Santos, Silas Yudi [1 ]
Rodrigues, Ricardo Pereira [1 ]
Scotti, Luciana [1 ]
Da-Costa, Fernando Batista [3 ]
机构
[1] Univ Fed Paraiba, Postgrad Program Nat Prod & Synthet Bioact, IPeFarM, Campus 1,Cidade Univ, BR-58051900 Joao Pessoa, Paraiba, Brazil
[2] Fed Univ Sergipe UFS SE, Dept Pharm, Ave Marechal Rondon S-N, BR-49100000 Sao Cristovao, SE, Brazil
[3] Univ Sao Paulo, Sch Pharmaceut Sci Ribeirao Preto, Lab Pharmacognosy, AsterBioChem Res Team, Ave Cafe S-N, BR-14040903 Ribeirao Preto, SP, Brazil
来源
MOLECULES | 2018年 / 23卷 / 01期
关键词
SistematX; secondary metabolites; data management; online web-based tool; NATURAL-PRODUCTS; DEREPLICATION; METABOLOMICS;
D O I
10.3390/molecules23010103
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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.
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页数:10
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