Lung cancer, encompassing tumors that originate in the bronchi or lung parenchyma, is one of the leading causes of cancer-related mortality worldwide. Historically, it was relatively uncommon at the beginning of the 20th century; however, the sharp increase in cases over subsequent decades has been primarily attributed to the rise in smoking among both men and women. Tobacco use remains the most significant cause of lung cancer, with cigarette smokers accounting for 80–90% of cases. In this context, Moringa Oleifera, commonly known as the drumstick tree, has attracted attention for its potential anticancer properties. Studies have demonstrated that extracts from M. oleifera exhibit strong anticancer activity against various tumors, including breast cancer, by modulating cell cycle regulatory genes and promoting apoptosis. This study aims to perform an in silico screening of 191 bioactive compounds from M. oleifera to identify potential natural inhibitors of Cyclin-Dependent Kinase 2 (CDK2), thereby exploring novel avenues for lung cancer treatment. The obtained results revealed that the plant contains compounds with high binding affinity toward CDK2, with the best-docked compound showing a binding free energy of –8.1 kJ/mol, which also passes Lipinski’s rule of five for drug-likeness. Furthermore, molecular dynamics simulation confirmed the stability of these interactions over time.