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.
Highlights
IntroductionThe traditional work of a natural products researcher can be summarized as collection of biological samples, preparation of extracts for biological screening or bioassay-guided fractionation, and isolation and purification of (bioactive or not) compounds
The traditional work of a natural products researcher can be summarized as collection of biological samples, preparation of extracts for biological screening or bioassay-guided fractionation, and isolation and purification of compounds
The stage of dereplication, a process known as the rapid characterization of previously known compounds in mixtures without their prior purification, has become a strategically important area for natural products research involved in screening programs in several commercial and non-commercial databases [2,3,4]
Summary
The traditional work of a natural products researcher can be summarized as collection of biological samples, preparation of extracts for biological screening or bioassay-guided fractionation, and isolation and purification of (bioactive or not) compounds. The stage of dereplication, a process known as the rapid characterization of previously known compounds in mixtures without their prior purification, has become a strategically important area for natural products research involved in screening programs in several commercial and non-commercial databases [2,3,4]. These databases can be searched with minimal information, such as structural chemical and biological data from compounds; dereplication requires additional information, such as biogeographical and taxonomic information, or the presence of a certain compound (new or known) in other individuals of the same species, genus, subfamily, and family. A number of specialized natural products databases were developed that are commercially or freely available and only contain restricted information, for example, the Dictionary of Natural Products (DNP) [11], NAPRALERT [12], Marinlit for marine natural products [13], and Antibase for microorganisms and higher fungi materials
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