Computational and experimental approaches to metal sequestration in <i>Perna viridis</i> using sodium gluconate and alumina catalyst

This study integrated computational and experimental approaches to understand the sequestration dynamics of metal contaminants in Perna viridis mussels treated with sodium gluconate and an alumina-doped carbonated calcium oxide catalyst. Samples collected from Kampung Pasir Putih, Johor, Malaysia were analyzed for cadmium and arsenic using inductively coupled plasma-optical emission spectroscopy instrument. Calibration curves exhibited strong linearity (R2 > 0.995), with validated accuracy and precision, showing recoveries >80% and intra- and inter-day variations <10%. Untreated Perna viridis contained 3.13 ± 0.06 mg/kg of As and 0.201 ± 0.002 mg/kg of cadmium. Density Functional Theory analysis revealed that As was more reactive and less stable than cadmium, with a lower energy gap and higher binding energy. Sodium gluconate trihydrate, used as a chelating agent, and the synthesized catalyst were optimized under various conditions to maximize metal sequestration. Molecular docking showed a strong interaction between gluconate and metallothionein (binding affinity of −3.44 kcal/mol), and molecular dynamics simulations confirmed the high stability of the gluconate-metallothionein complex. The experimental findings validated the computational models, demonstrating the effective sequestration of arsenic and cadmium from Perna viridis mussels, providing insights into the dynamics of metal contaminants sequestration.