Flavonoid Compounds of Buah Merah (Pandanus conoideus Lamk) as a Potent Oxidative Stress Modulator in ROS-induced Cancer: In Silico Approach

Buah Merah, a typical fruit from Papua, Indonesia which is used empirically in cancer therapy rich carotenoids and flavonoids. However, the mechanisms by Merah ameliorates remained unknown. Natural antioxidant enzymes pro-oxidant modulation significantly suppressed ROS production growth. Therefore, determination of target contents was studied through an silico approach. Carotenoid flavonoid compounds were docked to 7 modulating using Autodock Vina interaction stability CABS Flex 2.0 server. The crucial amino acids each enzyme determined DockFlin prediction acute oral toxicity test ligand ProTox-II. Based on molecular docking results, quercetin 3'-glucoside most potent compound binding CAT, GR, GPx, SOD, LOX, NOX with energy values -11.2, -9.7, -8.6, -10.2, -10.7, -12.8 kcal/mol, respectively. Meanwhile, taxifolin 3-O-α-arabinopyranose produced highest affinity -10.0 kcal/mol at XO. Each formed stable interactions bonds resulting strong adhesion compared native reference ligands. glucoside group plays essential role determining proper position attachment supports formation hydrogen receptors. With low toxicity, it can be concluded that oxidative stress modulator prevention therapy.