A comprehensive cheminformatics study of anti-obesity database (AOCD) based on their mechanism of action.

Pancreatic lipase (PL), Appetite suppressant (AS) and Adipocyte differentiation (AD) were the three datasets with 219, 91 and 101 compounds respectively.

Chemical space, scaffold diversity, and structural fingerprints were computed and analysed.

PL dataset in AOCD showed highest scaffold diversity.

Compounds diversity in AOCD includes flavonoids, terpenes, hydrolases, prenol lipids and polykides.

Nature plays a major role in the development of new drugs which helps in preventing and treating human diseases. Anti-obesity compound database (AOCD) contains comprehensive information on all published small molecules from natural sources with anti-obesity potential targeting pancreatic lipase (PL), appetite suppressant (AS) and adipogenesis (AD). Presently the database contains 349 compounds isolated from 307 plants, 26 marine and 16 microbial sources. Users can query the AOCD database (https://aocd.swmd.co.in/) in several ways. The database was divided into three datasets (PL, AS and AD) to perform chemoinformatic analysis using Platform for Unified Molecular Analysis (PUMA), which were analyzed based on molecular descriptors, scaffold diversity and structural fingerprint diversity. Chemoinformatics study inferred the PL dataset has the highest diversity of compounds based on the Euclidean distance on molecular properties, scaffold diversity and pairwise similarity on fingerprint diversity. This study would hasten the process of anti-obesity drug discovery.

Anti-obesity database

Natural compounds

Fingerprint diversity

Chemical descriptors

Scaffold diversity and molecular properties

Anti-obesity compound database provides comprehensive information on bioactive compounds from natural sources which is available online at https://aocd.swmd.co.in/.

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