PSC-db: A Structured and Searchable 3D-Database for Plant Secondary Compounds
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PSC-db : A Structured and Searchable 3D-Database for Plant Secondary Compounds. / Valdes-Jimenez, Alejandro; Pena-Varas, Carlos; Borrego-Munoz, Paola; Arrue, Lily; Alegria-Arcos, Melissa; Nour-Eldin, Hussam; Dreyer, Ingo; Nunez-Vivanco, Gabriel; Ramirez, David.
In: Molecules, Vol. 26, No. 4, 1124, 2021.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - PSC-db
T2 - A Structured and Searchable 3D-Database for Plant Secondary Compounds
AU - Valdes-Jimenez, Alejandro
AU - Pena-Varas, Carlos
AU - Borrego-Munoz, Paola
AU - Arrue, Lily
AU - Alegria-Arcos, Melissa
AU - Nour-Eldin, Hussam
AU - Dreyer, Ingo
AU - Nunez-Vivanco, Gabriel
AU - Ramirez, David
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - plant secondary metabolites
KW - natural products
KW - 3D-structures
KW - chemical and structural properties
KW - physicochemical and pharmaceutical descriptors
KW - database
U2 - 10.3390/molecules26041124
DO - 10.3390/molecules26041124
M3 - Journal article
C2 - 33672700
VL - 26
JO - Molecules (Print Archive Edition)
JF - Molecules (Print Archive Edition)
SN - 1431-5157
IS - 4
M1 - 1124
ER -
ID: 258399795