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Antagonistic Mechanism of Chalcone Derivatives Against Human Estrogen Alpha of Breast Cancer Using Molecular Dynamic Simulation

2’,4’-dihydroxy-6-methoxy-3,5-dimethylchalcone (ChalcEA) that isolated from Eugenia aquea Burm f. leaves has a potential anticancer activity against human breast adenocarcinoma cell lines (MCF-7). The objective of this study was to modify ChalcEA to increase its activity as an antagonist of breast cancer with computational simulation approach. A molecular docking simulation was done against the modification structure of ChalcEA with Autodock4 to determine binding interaction between ChalcEA and hERα receptor agonists (PDB ID 1g50). Subsequently, the structure with the smallest bond energy value from the docking result was simulated using molecular dynamics to see its stability within a certain time. The results of molecular docking showed that ChalcEA modification which has a phenol group and pyrazole (MK2) had the free binding energy (ΔG) with a value of -10.2 kcal/mol and bonding hydrogen with GLU353 and ARG394, while estradiol had a value of ΔG=-10.7 kcal/mol. Based on molecular dynamics results, the determination of binding energy was gained using MMPBSA (Molecular Mechanics Poisson-Boltzmann and Surface Area) calculation methods. The MK2 has the better affinity than estradiol with a value of ΔGTotal=-45.10 kcal/mol, while estradiol was amounted to -40.86 kcal /mol. This study suggests that the MK2 might be potential as an antagonist to the hERα of breast cancer.