AlkaPlorer: A database-driven explorer for natural alkaloids and derivatives

Area of Science:

• Natural Products Chemistry
• Bioinformatics
• Pharmacology

Background:

• Alkaloids are diverse natural products with significant therapeutic potential.
• Existing resources lack a dedicated, comprehensive alkaloid database.
• This gap hinders research in drug development and plant metabolism.

Purpose of the Study:

• To introduce AlkaPlorer, the first systematic database for alkaloids.
• To compile and integrate diverse alkaloid data, including experimental and predicted properties.
• To provide a foundational resource for alkaloid research and AI-driven applications.

Main Methods:

• Systematic compilation of alkaloid data from scientific literature.
• Integration of experimentally validated and computationally predicted properties.
• Chemoinformatic analyses of structural scaffolds, biosynthesis, and phylogenetic distribution.

Main Results:

• AlkaPlorer database launched, featuring over 130,000 alkaloids from 12,250 species.
• Database links alkaloids to 6,583 biological targets.
• Chemoinformatic analyses reveal insights into alkaloid diversity, evolution, and biosynthesis.

Conclusions:

• AlkaPlorer is the first comprehensive alkaloid database.
• It provides standardized, correlative data for efficient retrieval and analysis.
• The database serves as a crucial resource for advancing alkaloid research and AI applications.