Cheminformatics Exploration of Structural Physicochemical Properties, Molecular Fingerprinting, and Diversity of the Chemical Space of Compounds from Betel Nut (Areca catechu L.)

In
this work, the characterization and diversity of 347
compounds
from betel nut (Areca catechu L.) were
analyzed for the first time. The dataset of compounds from betel nut
(BNC) was compared to compounds from food. They were analyzed in terms
of physicochemical properties, scaffold diversity, molecular fingerprints,
and global diversity. Approximately 48% of compounds in the BNC confirm
Lipinski’s and Pfizer’s rules. The pharmacological and
toxicological properties of edible betel nut were evaluated based
on their composition. This work applied the research methods of cheminformatics
to food science, and it provided theoretical support and data for
betel nut pharmacological research, development of betel nut-related
novel medication, and healthy products.