Abstract
Plants synthesize a large number of natural products, many of which are bioactive and have practical values as well as commercial potential. To explore this vast structural diversity, we present PSC-db, a unique plant metabolite database aimed to categorize the diverse phytochemical space by providing 3D-structural information along with physicochemical and pharmaceutical properties of the most relevant natural products. PSC-db may be utilized, for example, in qualitative estimation of biological activities (Quantitative Structure-Activity Relationship, QSAR) or massive docking campaigns to identify new bioactive compounds, as well as potential binding sites in target proteins. PSC-db has been implemented using the open-source PostgreSQL database platform where all compounds with their complementary and calculated information (classification, redundant names, unique IDs, physicochemical properties, etc.) were hierarchically organized. The source organism for each compound, as well as its biological activities against protein targets, cell lines and different organism were also included. PSC-db is freely available for public use and is hosted at the Universidad de Talca.
Highlights
Plants produce a vast and diverse assortment of organic compounds, the majority of which do not appear to participate directly in growth and development
In the interest of studying phytochemical compounds with potential application in drug discovery processes by computational tools, we present PSC-db, a web-based searchable database of Plant Secondary Compounds (PSC)
A new database offers the opportunity to reduce the amount of resources and time in the rational drug design processes, in which PSC are used as bioactive compounds or as pharmaceutical excipients. This is why we expect that the new structural, physicochemical, and pharmaceutical insights provided by PSC-db will significantly contribute to the ongoing global efforts to develop novel products, as well as to expand the range of applications based on these PSC
Summary
Plants produce a vast and diverse assortment of organic compounds, the majority of which do not appear to participate directly in growth and development. A large number of databases have been created over the years, it is currently not possible to efficiently extract delimited 3D-structural information along with physicochemical and pharmaceutical ones of a given group of plant secondary compounds needed to perform such screens. In this context, and in the interest of studying phytochemical compounds with potential application in drug discovery processes by computational tools, we present PSC-db, a web-based searchable database of Plant Secondary Compounds (PSC). This is why we expect that the new structural, physicochemical, and pharmaceutical insights provided by PSC-db will significantly contribute to the ongoing global efforts to develop novel products, as well as to expand the range of applications based on these PSC
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