The valorization of agri-food wastes and by-products represents not only a current trend but also a measure to support the transition to a circular economy. Apple pomace contains important amounts of bioactive phytochemicals that can be exploited for nutritional, pharmacological, or cosmetic purposes. This article highlights the significance of molecular docking in unraveling the molecular mechanistic pathways of action of bioactive phytochemicals from apple pomace as antimicrobials and antifungals.

This research begins with a comprehensive overview of the bioactive phytochemicals found in apple pomace extract, emphasizing their chemical diversity and potential as natural antimicrobial and antifungal agents.

Subsequently, the molecular docking technique is introduced as a pivotal approach for elucidating the interactions between phenolic compounds and target proteins involved in microbial and fungal growth and survival. Molecular docking provides valuable insights into binding affinity, binding modes, and key molecular interactions within phenolic compound-protein complexes.

Furthermore, case studies are presented to illustrate the application of molecular docking in unveiling the molecular mechanistic pathways of action of phenolic acids, flavonoids, and triterpenoids. These studies investigate the interactions between the bioactive compounds and specific microbial and fungal targets, shedding light on the molecular basis of their antimicrobial and antifungal activities.

Acknowledgments: PN23150401 – The cascade valorisation of agro-industrial waste of plant biomass type in bioproducts with added value in the circular bioeconomy system.