Penambatan Molekuler Senyawa Bioaktif Tanaman Metang terhadap Reseptor Estrogen Alfa sebagai Antikanker

Abstract

Breast cancer is a common health problem in women and causes a high mortality rate. Cancer cells can grow and metastasize to other organs and related to estrogen and estrogen receptor alpha (ERα). The search for plant-based bioactive compounds that are antagonistic to ERα is currently being carried out using an in silico approach. Lunasia amara blanco is a medicinal plant that contains quinolone alkaloid compounds and has been known to inhibit DNA Topoisomerase II. This study aims to predict the interaction of lunacrine, graveoline, lunine, lunacridine, and lumarine compounds on the estrogen receptor alpha (ERα) (PDB 1SJ0) by in silico method. Docking will be done with PyRex 0.8 and the result visualization will be done with the BIOVIA Discovery Studio Visualizer. Base on the results of molecular docking, graveoline and lunine compounds have bond energies of -8.4 and -8.0 kcal/mol, approaching the native ligan of tamoxifen, which is -9.7 kcal/mol. The type of interaction with amino acids affects the bond energy. The amino acid residues that formed interactions with all the test compounds were Ala350, Leu387, Met388, Phe404, and Ile424. The stability of the binding of tamoxifen and graveoline is also thought to be due to the amino acids Asp351 and Cys530. The interaction of the two amino acids is not found in other compounds and the interactions formed are in the form of hydrogen bonds or hydrophobicity. Lunamarine has the lowest bond energy and make interactions with different amino acids