PSC-db: A Structured and Searchable 3D-Database for Plant Secondary Compounds

Autor: Gabriel Núñez-Vivanco, Alejandro Valdés-Jiménez, David Ramírez, Ingo Dreyer, Carlos Peña-Varas, Hussam Hassan Nour-Eldin, Lily Arrué, Paola Borrego-Muñoz, Melissa Alegría-Arcos
Rok vydání: 2021
Předmět:
Zdroj: Valdes-Jimenez, A, Pena-Varas, C, Borrego-Munoz, P, Arrue, L, Alegria-Arcos, M, Nour-Eldin, H, Dreyer, I, Nunez-Vivanco, G & Ramirez, D 2021, ' PSC-db : A Structured and Searchable 3D-Database for Plant Secondary Compounds ', Molecules, vol. 26, no. 4, 1124 . https://doi.org/10.3390/molecules26041124
Molecules
Molecules, Vol 26, Iss 1124, p 1124 (2021)
Volume 26
Issue 4
ISSN: 1420-3049
Popis: 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.
Databáze: OpenAIRE
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