POTENTIAL BIOACTIVE COMPOUND OF Curcuma Longa AND Phyllanthus Niruri AS CANDIDAT NANO HERBAL FOR CHEMOPREVEPOTENTIAL BIOACTIVE COMPOUND OF Curcuma Longa AND Phyllanthus Niruri AS CANDIDNTION AGENT TROUGH INHIBITING EPIDERMAL GROWTH FACTOR RECEPTOR (EGFR)

Abstract

Chemopreventive agents derived from herbs are increasingly being explored as potential adjuncts or alternatives to cancer therapies, including Curcuma longa and Phyllanthus niruri. This study evaluates the potential efficacy of bioactive compounds as anti-proliferative to prevent the growth of cancer cells by binding to the epidermal growth factor receptor (EGFR), which has potential as a chemopreventive agent using a bioinformatics approach. The data was collected from a previous study. Next, the selected compounds' 3D structures and canonical smiles were obtained from the PubChem database, and EGFR 7aei protein data from RSCD PDB databases as protein targets for further analysis. The data were analyzed based on probable activity, molecular docking, and molecular dynamics using a PASS Online web server, PyRx Software, YASARA software, and the AMBER14 force field, respectively. The Discovery Studio 2019 software was used to generate 3D visualizations of the results obtained from the molecular docking analysis. The bioactive compounds C. longa and P. niruri have the potential to target EGFR. The potential compounds showed a strong bond with EGFR. The strongest bond are lupeol, isoquercitrin, and quercetin, with binding affinity values of -9.3, -8.6, and -8.6, respectively. The result of RMSD showed that potential compounds fluctuate more stability when interacting with the EGFR compared with the control, as seen from the RMSD value of the ligand-complex simulation 5.03 Å, 3.29 Å, 3.9 Å, and 4.57 Å for gefitinib (control), quercetin, isoquercetin, and lupeol, respectively. In summary, bioactive compounds from C. longa and P. niruri have the potential to prevent malignancy of cancer cells by targeting EGFR, which indicates the potential ability for chemopreventive activity