Natural products (NP) and their secondary metabolites are promising starting points for the development of prototypes and new drugs, being a large part of the new treatments against countless diseases, directly or indirectly related to them. Currently, the computational approaches have a prominent role in NP-based drug discovery, these include the development and the use of NP databases, which have provided access to chemical, biological, pharmacological, toxicological, and structural data on NPs. Here, a Web Portal of secondary metabolites called SistematX is described (freely available to consult at http://sistematx.ufpb.br.), which was developed at the Federal University of Paraíba, Brazil, being introduced for the first time in 2018, considering the following aspects: (a) the ability to search by structure, SMILES (Simplified Molecular-Input Line-Entry System) code, compound name and species; (c) compound data results include important characteristics for natural products chemistry, including the generation and visualization of Hydrogen-1 and Carbon-13 nuclear magnetic resonance spectra, calculation of some physicochemical, drug-like, and lead-like properties, as well as biological activity profiles; (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, the bibliographic reference and Global Positioning System (GPS) coordinates; and (e) The ability to save chemical structures found by searching with the batch download option. SistematX also allows registered users to log in to the data management area and gain access to the administration pages.

SistematX, a free web portal for the management of secondary metabolites

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.