Analysis of enzyme-ligand binding interaction searching for new arginase inhibitors from Erythroxylum suberosum

The ethanolic extract of leaves from Erythroxylum suberosum showed 69% of arginase inhibition, an essential enzyme for Leishmania development. Through in silico study of compounds identified previously and in this work from E. suberosum active extract was possible to predict enzyme-ligand binding interaction by score prediction of binding affinities in catalytic site of enzyme. Results revealed an alkaloid, calystegine, might interact with arginase (-16.91 kJ/mol).