In silico screening of Andrographis paniculata secondary metabolites as anti-diabetes mellitus through PDE9 inhibition.

ABSTRACT:

Background and purpose

Andrographis paniculata (AP) has long been used as an anti-diabetic agent, but the mechanism of action and active substance responsible for the anti-diabetic effect, particularly by inhibiting phosphodiesterase-9 (PDE9), which is one of the targets of anti-diabetic medications, have not been reported. The aim of the present study was to identify a new anti-diabetes candidate from secondary metabolite compounds of AP through PDE9 inhibition.

Experimental approach

In order to prepare the chemical structures of the secondary metabolites of AP and PDE9, docking and molecular dynamics simulations were run using Discovery Studio Visualizer, AutoDockTools, AutoDock, and Gromacs, along with a few other supporting software packages.

Findings/results</

SUBMITTER: Ischak NI 

PROVIDER: S-EPMC9951786 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature