MOLECULAR DOCKING ANALYSIS OF ACTIVE GENISTEIN COMPOUND FROM LILY FLOWER (Lilium longiflorum) PLANT TO ALPHA ESTROGEN RECEPTOR IN BREAST CANCER Fajarani Fitriasih (a*), Hanum Isfaeni (b)
a) Magister Program of Biology Education, Department of Biology Education, Faculty of Mathematics and
Natural Sciences, Universitas Negeri Jakarta. Jl. R. Mangun Muka Raya No.11, RT.11/RW.14, Rawamangun,
Kec. Pulo Gadung, Kota Jakarta Timur, Daerah Khusus Ibukota Jakarta 13220
b)Doctor Program of Biology Education, Department of Postgraduate Biology Education, Faculty of
Mathematics and Natural Sciences, State University of Malang, Malang, Indonesia
Abstract
Breast cancer is the highest mortality disease on women in the world and about 60-80% of the cases are ER alpha breast cancer. The discovery of more selective to ER alpha, safe, and potential new anticancer agent is expected to help the treatment of ER alpha 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 HER alpha- 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.
Keywords: Ganestein, Esterogen Receptor Alpha, Breast Cancer, Molecular Docking
