The looming urgency of feeding the growing world population along with the increasing consumers’ awareness and expectations have driven the evolution of food production systems and the processes and products applied in the food industry. Although substantial progress has been made on food additives, the controversy in which some of them are still shrouded has encouraged research on safer and healthier next generations. These additives can come from natural sources and confer numerous benefits for health, beyond serving the purpose of coloring or preserving, among others. As limiting factors, these additives are often related to stability, sustainability, and cost-effectiveness issues, which justify the need for innovative solutions. In this context, and with the advances witnessed in computers and computational methodologies for in silico experimental aid, the development of new safer and more efficient natural additives with dual functionality (colorant and preservative), for instance by the copigmentation phenomena, may be achieved more efficiently, circumventing the current difficulties.