AICD: an integrated anti-inflammatory compounds database for drug discovery

Area of Science:

• Biochemistry and Pharmacology
• Drug Discovery and Development
• Bioinformatics and Cheminformatics

Background:

• Inflammation is central to many human diseases, necessitating the development of small anti-inflammatory compounds.
• Existing compound databases lack integrated physicochemical and bioassay data for inflammation-related targets.
• Discovering novel anti-inflammatory agents requires comprehensive resources for screening and analysis.

Purpose of the Study:

• To create a centralized database, the Anti-Inflammatory Compounds Database (AICD), for small molecules with potential anti-inflammatory activities.
• To compile and integrate data on inflammation-related targets, small molecules, their properties, and bioassay results.
• To facilitate drug discovery by providing a resource for screening anti-inflammatory compounds and identifying potential drug combinations or multi-target drugs.

Main Methods:

• Recruited 232 inflammation-related targets and performed gene set enrichment analysis to identify associated human diseases.
• Collected bioassay data from open-access databases to extract 79,781 small molecules with detailed chemical and bioassay information.
• Utilized principal component analysis to compare the chemical space and properties of deposited compounds with FDA-approved drugs.

Main Results:

• The AICD includes 232 inflammation targets and 79,781 small molecules with diverse chemical properties and bioassay results.
• Enrichment analysis confirmed the involvement of recruited targets in various human diseases.
• Principal component analysis revealed that compounds in AICD share similar chemical space and properties with FDA-approved drugs.

Conclusions:

• The Anti-Inflammatory Compounds Database (AICD) is a valuable, freely accessible resource for identifying and developing novel anti-inflammatory medicines.
• AICD facilitates drug discovery through pathway-based screening for drug combinations and multi-target agents.
• The database's focus on inflammation targets and diverse, drug-like compounds supports the advancement of anti-inflammatory therapeutics.