Targeting the Conserved Binding Pocket of Cadmium Transporters: Essential Oil-Derived Small Molecules Show Promise in Mitigating Cadmium Accumulation in Peppers

This research focused on the theoretical reduction of cadmium (Cd) in the above-ground parts of pepper plants. Utilising bioinformatics and transcriptome data, we identified 259 members of the heavy metal transport protein family within pepper. We then selected CaHMA19, CaCAX11, and CaNRAMP8 as candidate genes that may influence Cd levels in pepper fruits, as indicated by RPKM/FPKM analysis and genotype clustering. Following this, we employed molecular simulation techniques to screen candidate small molecules with potential anti-heavy-metal activity. By conducting molecular docking with AutoDock software and evaluating energy scores and affinities using Discovery Studio, we identified three leading compounds, A, B, and C, and thoroughly examined their interactions with the proteins CaHMA19, CaCAX11, and CaNRAMP8. The findings indicated that these compounds were predicted to form interactions with the active sites of the target proteins, with compound A predicted to have broad-spectrum binding potential and compound C predicted to preferentially bind to CaHMA19. All findings in this study are derived from computational virtual screening and molecular docking simulations and require further experimental validation.