PSC-db

PSC-db catalogs three-dimensional structures, physicochemical and pharmaceutical properties, and documented biological activities of plant secondary compounds to support structural analysis, QSAR and docking studies.

Key Features:

• 3D-Structural Information: Provides three-dimensional structures of plant secondary compounds for analysis of molecular configurations and interactions.
• Physicochemical and Pharmaceutical Properties: Includes comprehensive physicochemical descriptors and pharmaceutical attributes for each compound.
• Hierarchical Organization: Implements a hierarchical data model on the open-source PostgreSQL platform with classification systems, unique identifiers, redundant names, and calculated properties.
• Biological Activity Data: Documents biological activities including interactions with protein targets, effects on cell lines, and impacts on various organisms.
• Source Organism Information: Records the source organism for each metabolite to provide context on natural occurrence and biosynthesis.

Scientific Applications:

• Quantitative Structure-Activity Relationship (QSAR) Studies: Supplies structural and property data to support QSAR analyses and activity estimation.
• Docking Campaigns: Enables large-scale docking campaigns to identify bioactive compounds and potential binding sites in target proteins.
• Phytochemical Research: Serves as a structured repository of plant metabolites for exploration of novel compounds with therapeutic or industrial applications.

Methodology:

Implemented on an open-source PostgreSQL database with a hierarchical organization that stores 3D structures, classification metadata, unique identifiers, redundant names, calculated properties, and annotated biological activity records.