The Malaysian Natural Product Database: A Structure Repository of Malaysia's Natural Compounds.

The Malaysian Natural Product (MyNP) Database is a specialized resource designed to support natural product research, drug discovery, and cheminformatics. Developed through extensive data collection from SciFinder searches and manual curation of journal publications, MyNP comprises 1999 unique natural product structures. The database features a detailed classification system, with alkaloids (32%), sesquiterpenoids (10%), and flavonoids (8%) representing the most prominent chemical classes. It also includes key molecular descriptors such as two-dimensional structures, CAS numbers, IUPAC names, molecular weight, physicochemical properties, and safety-related parameters, making it highly suitable for computational analysis. Additionally, an analysis of the database identified 730 drug-like structures that comply with Lipinski's Rule of Five and meet additional safety criteria, including the absence of mutagenic, tumorigenic, reproductive, and irritant effects, as well as the exclusion of unfavorable functional groups and Pan-Assay Interference Compounds patterns. Compared to larger, well-established databases, MyNP offers a regionally focused dataset centered on Malaysia's natural products, effectively integrating biodiversity-driven research with cheminformatics applications. Its offline accessibility, structured classification, and cost-effective design make it a valuable resource for structure-activity relationship studies and computational screening in drug discovery.