IN SILICO SCREENING OF CHEMICAL COMPOUNDS FROM SWEET FLAG (ARACUS CALAMUS L) AS $\alpha$ -GLUCOSIDASE INHIBITOR

Abstract

Research have been conducted screening in silico chemical compound inhibitor $\alpha$ -glucosidase from plants dringo (Acorus calamus L) based on the binding site (binding site) are owned by some of the compounds obtained respectively from the inhibition of enzyme / receptor (docking) using the program Argus Lab. Model of the enzyme $\alpha$ -glucosidase was obtained through the protein data bank with the code 1lwj in the donwload NCBI website. Models of chemical compounds contained in dringo (A. Calamus L) obtained through the site Take out "jamu" Knapsack and made in the formula structures of 2D and 3D using the program ACD / Chemsketch.

Docking results showed activity in the compound 1 ethenyl methyl 2,4 at (prop 1 en 2 yl) Cyclohexane with free energy  8.04385 kcal / mol, and the compound Isocaespitol with a free energy 8.28388 kcal / mol.