The search for new therapeutic molecules is becoming increasingly demanding. The integration of artificial intelligence, machine learning, and bioinformatics marks the beginning of a new phase in the discovery of new molecules. In this study, we examined the evolution of research on bioactive molecules of plant origin and their biological activities, in relation to the use of artificial intelligence, bioinformatics, and molecular modeling. We performed a bibliometric analysis of publications indexed in Scopus. The analysis was carried out using the Bibliometrix package (R Studio) to observe publication trends, key journals, and frequently associated keywords. The results show that traditional pharmacognosy is increasingly combined with AI-based approaches, especially for predicting the activity of molecules and supporting the discovery of new drugs. In summary, artificial intelligence now plays an important role in advancing phytochemical research and drug discovery.