ABSTRACT
Limonoid is a class of natural compounds that are originated from lemon and other citrus fruits. However, derivativesof limonoids are also produced in other plants, such as Chisocheton sp. Limonoids from Chisocheton sp. showedvarious biological activities, including anticancer. Nevertheless, the molecular target for anticancer activity of thesecompounds is still unclear. Many studies suggested nuclear receptors (NR) as the protein target for limonoids. In thisstudy, we investigated the possible NR as a molecular target for limonoids from Chisocheton sp. using moleculardocking and molecular dynamics (MD) simulation. The docking study was done on AutoDock Vina. Two out of 11NR expressed in breast tissue, i.e., progesterone receptor (PR) and glucocorticoid receptor, was used as the mostpotential target for limonoids. The docking pose was further observed by MD simulation. Both receptors showedstable molecular interactions with limonoids, indicated with a low deviation of binding site residues. Interestingly,simulations of PR showed the alteration of Helix-12, which is one of the key factors to the antagonist action of theligand. It is hoped that the findings could shed insight into the further molecular assay development of anticanceragents based on limonoids.