In silico analysis of the antidiabetic terpenoid acankoreagenin binding to PPARγ.

ABSTRACT: Acankoreagenin (ACK) is a lupane triterpene found in several Acanthopanax and Schefflera plant species. ACK, also known as acankoreanogenin or HLEDA, bears a major structural analogy with other lupane triterpenoids such as impressic acid (IA) and the largely used phytochemical betulinic acid (BA). These compounds display marked anti-inflammatory, anti-diabetes, and anti-cancer properties. BA can form stable complexes with the peroxisome proliferator-activated receptor gamma (PPARγ). The tridimensional structure of the BA-PPARγ complex was used to perform a molecular docking analysis of the binding of ACK and IA to the protein. The 3-hydroxyl epimers (R/S) of each natural product were also modeled to examine the role of the C3-OH stereochemistry that distinguishes BA [3

SUBMITTER: Vergoten G 

PROVIDER: S-EPMC8050143 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature