Studi Penambatan Molekuler dan Simulasi Dinamika Molekuler Senyawa Turunan Furanokumarin terhadap Reseptor Estrogen Alfa (ER-α) Sebagai Anti Kanker Payudara

Abstract

Breast cancer is one of the most common cancers found in the world, including Indonesia. The estrogen receptor alpha (ER-α) is chosen as the main target because it is capable to regulate gene transcription and intercellular signaling pathways. The purpose of this study is to analyze the affinity and stability of the furanocoumarin derivative ligands complex bound with estrogen receptor alpha. In this study, we use in silico or computational method which is a molecular docking using AutoDock software and molecular dynamics simulation using Gromacs software. Based on the docking results, 4-Hydroxytamoxifen, the natural ligand, has a binding energy (∆G) values of -11,34 kcal/mol, while the best test ligand, Bergamottin has a binding energy (∆G) values of -8,98 kcal/mol. This results show that the affinity of 4-Hydroxytamoxifen is stronger than Bergamottin. The stability of the ligand-receptor bond is also confirmed by using a molecular dynamics simulation method with parameters, such as Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of Gyration and hydrogen bonds. The results of this study show that 4-Hydroxytamoxifen has more stable bond with ER-α. In conclusion, 4-Hydroxytamoxifen has stronger affinity and stability in binding with estrogen receptor alpha (ER-α)