Molecular Docking Study of Active Compounds in Java Turmeric (Curcuma xanthorrhiza) As Potential Inhibitors of The B-Cell Lymphoma 2 (Bcl-2) Protein For Breast Cancer Therapy

Abstract

Temulawak (Curcuma xanthorrhiza) contains active compounds that have the potential to have anticancer activity. One potential target for the development of cancer therapy is the Bcl-2 protein which plays a role in maintaining the life of cancer cells so that the protein inhibits programmed cell death in the body. This study aims to analyze the potential of active compounds contained in the temulawak plant as potential inhibitors of Bcl-2 proteins in breast cancer using the molecular docking method and evaluate their toxicity properties. This study was conducted by identifying the active compounds contained in the temulawak plant then drawing them into 2D and 3D structures, downloading the bcl-2 protein macromolecules, positive controls (Venetoclax) and negative controls (Paracetamol) then prepared together with other test compounds, method validation, compound docking to the target protein, analysis of binding affinity values, analysis of amino acid residue interactions, and testing of toxicity parameters. The results showed that the Demethoxycyclocurcumin compound had the best binding affinity with a low energy value of -7.5 kcal/mol, had amino acid hydrogen bond interactions similar to the positive control with amino acid residues ARG A:127, ARG A:139, and TYR A:180, Pi-Cation interactions with ARG residue A:183, Pi-Alkyl with ALA residue A:131. Low toxicity parameters so that the compound can be said to be safe. From this study it can be concluded that the Demethoxycyclocurcumin compound has the potential to be a bcl-2 protein inhibitor, although further research is still needed, namely in vitro and in vivo in experimental animals to evaluate its effects on the growth of cancer-causing cells