COMPUTATIONAL STUDY OF INTERACTION OF 6,7,4 TRIHYDROXYISOFLAVONE (FACTOR 2) WITH ESTROGEN RECEPTOR Betta

• Main Author: Handayani ( NIM : 20504007) , Ira
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/8254
• Institution: Institut Teknologi Bandung

Abstract: <br /> <br /> <br /> <br /> <br /> The two forms of estrogen receptor (ER alpha and ER betta) are important issue in medical world, which is used as a target of substitute hormone on menopause woman or chemotherapy medicine against cancer. Isoflavones are phytoestrogen, bind to both estrogen receptor with various affinities. 6,7,4-Trihydroxyisoflavone (factor 2), an isoflavone isolated from tempeh which has antioxidant property higher than genistein and daidzein. This research conducted an investigation on estrogenic effect of isoflavone, especially factor 2 based on its interaction with ER betta. The objectives of this research were to study the degree of interactions between ERP and factor 2 compared to other isoflavones as ERP agonist, and to find out the functional groups of factor 2 that play role in interaction with ERR. These investigations were conducted with receptor-ligand structure modeling with NAMD simulation and AutoDock Virtual Screening. As a result, factor 2 binding affinity to ER betta was the highest compared to other soybean isoflavone as an ER betta agonist, since it can be shown that the afmity percentage of factor 2 to ER betta was 83.61%, while the percentage affinities of the others isoflavon such as kakkatin, genistein, daidzein, 6,4-dihydroxy-7-metoxyisoflavone, glycitein, and biochanin A as follows: 80.29%, 79.29%, 78.95%, 77.51%, 77.40%, and 76.74% respectively. The functional groups of factor 2 that play role in interaction with ER betta were phenolic hydroxyl at C4, C6 and C7 of factor 2 interact to G1y472, Phe356, Arg346 and G1u305 at ER betta, the keto group of factor 2 interact to Leu298 at ER betta, and the ring oxygen of factor 2 interact to Leu339 and A1a302 at ER betta. <br />