#TITLE_ALTERNATIVE#

• Main Author: TRIHADI KUSUMA (NIM : 20714036), ANDI
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/21053
• Institution: Institut Teknologi Bandung

Flavanoid is one of the chemical compounds found in plants. Isoflavones (1.2- <br /> <br /> diarylpropane) are the largest group in the flavanoid that can be used to study the <br /> <br /> anticancer activity, where protein (2IOK) may be a target to inhibitors obtained <br /> <br /> from natural product compounds. The purpose of the research is to design new <br /> <br /> compounds have anti-cancer activity, especially for breast cancer based on the <br /> <br /> evaluation of the affinity of the compound against Estrogen Receptor Alpha <br /> <br /> (ESR1) using computational method. The parent compound is the test structure of <br /> <br /> isoflavones which has been reported to have anticancer activity, particularly for <br /> <br /> breast cancer. Based on the results of the validation method of docking with <br /> <br /> several combinations, the best method found was Triangle matcher-Affinity dG <br /> <br /> with a RMSD of 1.0452. Furthermore, this model provide ROC graph value of <br /> <br /> 0.863. Therefore, the method was used to screen compounds in the UI database. <br /> <br /> Three compounds was obtained from the process, which are potentially active <br /> <br /> against Estrogen Receptor Alpha (ESR1), namely C00010051, C00026048, <br /> <br /> C00025295. The MD simulations of protein ligand complexes indicated <br /> <br /> exchanges process, namely the absence of interaction between the ligand with the <br /> <br /> Phe404, instead the ligand formed hydrogen bonding with Glu353. Meanwhile, <br /> <br /> the C00025295 compound formed hydrogen bonding with the residueLeu346 <br /> <br /> residue.