Urological cancer: molecular docking of the active compound Scurrula atropurpurea against nuclear factor erythroid2-related factor2 (Nrf2)

Abstract

Abstract The nuclear factor erythroid2-related factor2 (Nrf2) is a transcription factor for redox homeostasis involved in antioxidant genes and detoxification enzymes. This transcription factor provides protection against organs and is involved in urological cancer progression. This study aims to investigate the interaction between the active compounds of Scurrula atropurpurea against the Nrf2 signal. This study was an in silico study. The research protocol consisted of searching for amino acids making up the Nrf2-Keap1 system, searching for the structure of the active component of Scurrula atropurpurea, modeling 3D protein structures, docking and visualization between protein-ligand, and analyzing bond interactions between proteins and ligands. The active compounds of Scurrula atropurpurea which are molecularly docking include aviculin, caffeine, catechin, epicatechin, kaempferol, quercetin, quercitrin, rutin, and theobromine. For interactions with Nrf2, rutin was easier to interact compared to other compounds. Energy interactions between caffeine, catechin, kaempferol, quercetin, quercitrin, and rutin were lower than the energy of interaction between Nrf2 and Keap-1. It was concluded that some of the active compounds of Scurrula atropurpurea can modulate the Nrf2 signal. Thus, there is an active compound from Scurrula atropurpurea which can be an anticancer urological candidate via an Nrf2 signal.