BACKGROUND Myocardial infarction (MI) is a cardiovascular disease that is the leading cause of death at all ages. Inflammation and oxidation processes constitute the basic pathophysiology of MI development. C-reactive protein (CRP) and transforming growth factor β (TGF-β) are markers that are often used to evaluate the level of inflammation, especially in MI. OBJECTIVE This study aimed to predict the anti-inflammatory potential of the active compound thymoquinone (TQ), which is abundant in Nigella sativa, through molecular docking. METHODS Using the VegaZZ, PyMOL, and BIOVIA Discovery Studio tools, AutoDock Vina software was used for in silico research to test the active molecule TQ and produce visual profiles of native CRP and TGF-β ligands. Using the pkCSM method, pharmacokinetic predictions were carried out. RESULTS The TQ molecule has a high binding free energy, comparable to that of the conventional therapeutic drug enalapril, and a very favorable pharmacokinetic profile, according to a postdocking study, which included binding affinity and pharmacokinetic predictions. TQ (2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione) has good binding affinity for CRP and TGF-β, with docking scores of -3.60 and -4.15 kcal/mol, which are lower than the binding affinity values of the original ligand of -2.39 and -2.73 kcal/mol and comparable to the scores of the positive control ligand (Enalapril), which are -4.84 and -6.13 kcal/mol. The root mean square deviation (RMSD) values for CRP were 1.421 Å. On the other hand, the RMSD values for TGF-β were 0.00 Å CONCLUSIONS The TQ compound has the potential to be used as a natural anti-inflammatory compound in the treatment of MI.