Molecular Docking Senyawa Diterpenoid Tumbuhan Sambiloto (Andrographis paniculata L.) Terhadap Protein Programmed Cell Death-Ligand 1 pada Terapi Kanker Paru

Abstract

Background: Lung cancer is a disease caused by genetic changes in epithelial cells of the respiratory tract that are uncontrolled in lungs. Factors that trigger the risk of lung cancer include a decline in the body's immune system in killing cancer cells. Excessive PD-L1 expression on PD-1 receptors can inhibit the performance of the immune system by suppressing T cell function. Sambiloto (Andrographis paniculata L.) has potential as anti-lung cancer agent. In silico is a research method to analyze chemical compounds using computational-based software. Objective: To determine whether the chemical compound content of the plant andrographis meets the Lipinski's rule of five parameters and can bind to the PD-L1 receptor in silico. Method: Prediction of biological activity using the online PASS, testing Lipinski's rule of five using Swiss ADME, preparation and optimisation of ligand-receptor using AutoDock Tools 1.5.7, molecular docking with AutoDock Vina, validation with PyMOL and visualisation using Biovia Discovery Studio Visualizer. Downloading the PD-L1 receptor via Protein Data Bank (PDB) with code 8P1O. Two and three-dimensional models were downloaded using the PubChem website. Docking parameters were assessed based on the docking score. Results: The content of the chemical compound terpenoid from the sambiloto plant meets the Lipinski's rule of five parameters and can bind to PD-L1 receptor in silico. Conclusion: The chemical compound content terpenoid plant Andrographis paniculata is capable of binding to the PD-L1 receptor in silico, thus showing potential as a candidate for lung cancer treatment.