Analisis Molecular Docking Senyawa Aktif Genistein Dari Tumbuhan Bunga Lili Terhadap Reseptor Esterogen Alpha Pada Kanker Payudara

Abstract

Breast cancer is the highest mortality disease on women in the world and about 60-80% of the cases are ERα+ breast cancer. The discovery of more selective to ERα, safe, and potential new anticancer agent is expected to help the treatment of ERα+ breast cancer. In silico analysis had been carried out by computational chemistry methods, including determination of physicochemical parameters such as lipophilicity/Clog P, molar refractivity/CMR, bond energy/HOMO-LUMO and E-Gap, partial charge reactivity; determination of structural similarity by overlaying, and the interaction analysis of genistein and its analogues against HERα by docking method. The goal of drug design is to find a chemical compound that can interact well with receptors. One method that can be used to design new drugs namely molecular docking. The purpose of this study is to carry out molecular docking simulations and tests Genistein toxicity as an Esterogen Receptor Alpha (ESR 1) inhibitor in breast cancer. Based on the results of docking the ESR1 target protein with the Genistein compound, it was obtained the RMSD value is 0 and the binding affinity value is -7.7. RMSD value 0 indicates that the conformation of the native ligand as a result of docking is close to the actual conformation