Perpustakaan Digital ITB

Food additives are widely used in many food products to either maintain or improve the appearance, taste, or even storage time so that it is expected to be safe in the daily use without any effect taking toll on the body. One of the receptors that holds an important role in the development of mammary glands as well as menstrual cycle and pregnancy is estrogen receptor. In silico method was developed to assess the safety of the food additives such as flavoring agents, antioxidant, sweetener, preservative, and dyes; against the estrogen receptor. In this study, molecular docking and molecular dynamic simulation were done for the food additives and reference compounds that have affinity and efficacy towards the receptor. The reference compounds used in this study were bazedoxifene, lasofoxifene, ospemifene, tamoxifene, and toremifene. The crystal structure of the estrogen receptors were obtained from Protein Data Bank with the PDB ID of 3ERT and 1GWR. The docking simulation was conducted for all reference compounds and food additive compounds using AutoDock 4.2.3 and MGLTools 1.5.6 software. Based on the result of docking simulation, it was known that the key amino acids for the interaction of ligand with estrogen receptor were Arg394, Glu353, and Leu525. This information was then used for further screening and clustering the food additives. Further interaction study was then conducted using the molecular dynamic simulation using Amber16 software to analyze and check the stability of the interaction against the estrogen receptor, and also predict the strength of interaction by calculating the value of Ki. From this study, it can be concluded that hydrogen interaction with Arg394 and Glu353 as well as hydrophobic interaction with Leu525 may lead the food additives compound to have affinity against the estrogen receptor and the threshold value of Ki for safety assessment was 9.472 x 10- 3 nM