Transforming agri-food wastes into valuable products is crucial due to their significant environmental impact, when discarded, including energy consumption, water use, and carbon emissions. This review aims to explore the current research on the recovery of bioactive molecules with antimicrobial properties from agri-food waste and by-products, and discusses future opportunities for promoting a circular economy in its production and processing. Mainly, antibacterial molecules extracted from agri-food wastes are phenolic compounds, essential oils, and saponins. Their extraction and antimicrobial activity against a wide spectrum of bacteria is analyzed in depth. Also, their possible mechanisms of activity are described and classified based on their effect on bacteria, such as the (i) alteration of the cell membrane, (ii) inhibition of energy metabolism and DNA synthesis, and iii) disruption of quorum sensing and biofilm formation. These bioactive molecules have a wide range of possible applications ranging from cosmetics to food packaging. However, despite their potential, the amount of wastes transformed into valuable compounds is very low, due to the high costs relating to their extraction, technical challenges in managing supply chain complexity, limited infrastructure, policy and regulatory barriers, and public perception. For these reasons, further research is needed to develop cost-effective, scalable technologies for biomass valorization.