Latin American Natural Product Database (LANaPDB): An Update.

Area of Science:

• Chemoinformatics
• Medicinal Chemistry
• Drug Discovery

Background:

• Natural product (NP) databases are vital for computer-aided drug design (CADD).
• Global efforts have focused on compiling NP data from specific regions.
• LANaPDB was established as the first comprehensive database for Latin American NPs.

Purpose of the Study:

• To present and analyze an updated version of the Latin American Natural Product Database (LANaPDB).
• To expand the database with new compounds and detailed characterization.
• To enhance its utility for drug design and discovery.

Main Methods:

• Incorporated 619 new compounds from Colombia, Costa Rica, and Mexico.
• Performed chemoinformatic characterization, including structural classification and physicochemical property calculation.
• Utilized MACCS keys and Morgan2 fingerprints for chemical space visualization.
• Added analyses on structural diversity, molecular complexity, synthetic feasibility, and biological activity.
• Cross-referenced compounds with ChEMBL and PubChem.

Main Results:

• The updated LANaPDB contains 13,578 compounds from ten databases across seven Latin American countries.
• Detailed chemoinformatic analysis revealed structural classifications and physicochemical properties.
• New data includes structural diversity, molecular complexity, synthetic feasibility, and biological activity.
• Compounds were successfully cross-referenced with ChEMBL and PubChem.

Conclusions:

• The updated LANaPDB represents a significant expansion of resources for natural product research in Latin America.
• The enhanced characterization and cross-referencing improve its value for drug discovery and CADD.
• This database serves as a critical tool for exploring the chemical diversity and bioactivity of Latin American natural products.