The preliminary study between I131-rutin and Tc99m-rutin with AKR1C3 protein using computational molecular docking as radiopharmaceutical candidate

Abstract

Cancer was deadly disease in the world that the case in the world including Indonesia increase every years. Rutin (Quarsetin-3-O-Rutinoside) was anticancer compound that was found in many Indonesian native plants. The researchers was trying to find effective drug candidates for cancer diagnostic using radiopharmaceutical Tc99m-rutin and therapy both with diagnostic using radiopharmaceutical I131-rutin. AKR1C3 protein (17β-hydroxysteroid dehydrogenase tipe 5) was the part of prostate cancer cells, breast cancer and endometrial cancer that was influenced by hormones. I131-rutin was been docking with AKR1C3 protein using the autodock vina program. It's was successfully docked with best binding affinity energy -10.1 kcal/mol. It's was found 4 hydrogen bonds and 2 phi bonds from this molecular docking. And for Tc99m-rutin was successfully too with best binding affinity energy -9.4 kcal/mol. It's was found 1 hydrogen bonds and 2 phi bonds from this molecular docking. Furthermore, this I131-rutin and Tc99m-rutin must be continued to the molecular dynamic step before ready to be synthesized and used in in-vivo tests for radiopharmaceutical candidate.