Abstract
Phytocompounds offer the wide range of parent molecules to study in different disease conditions. Natural plant compounds most often ex-hibit poor biological activity; nevertheless, facilitate good leads for the unlimited derivatives. The derivatives of the chemical molecules emerged from one particular class of chemical parent group display varying biological function. The phytochemical ursolic acid, a pentacyclic triterpenoid, has been explored in osteoporosis, anti-microbial, anti-inflammation, and anti-cancer. Osteoporosis is due to loss of bone mineral density and results in fragile bones. However, the problem is addressed with several chemotherapeutic drugs but the problem persists. Gut tryptophan hydroxylase 1 (Tph1) produces sero-tonin that promotes osteoporosis therefore targeting Tph1 is interesting in osteoporosis treatment. Ursolic acid and its derivatives were found to inhibit the Tph1 in mice models such that bone mineral density was restored. Therefore, deciphering efficient ursolic acid derivative for Tph1 inhibition is essential in osteoporosis studies. Known derivatives of ursolic acid, targeting Tph1 and other proteins in different diseases, were collected and sketched three dimensional structures to dock on to the Tph1. Molecular docking study produced free energy based interaction strength of the ursolic acid derivatives. Compound 12 displayed strong binding affinity in the Tph1 active site by forming H-bonds via bridge water molecules. This study is useful in shortlisting the challenges faced during a large number of derivatives if at all available for a particular class of compound.