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 <i>Perna viridis</i> 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 &gt; 0.995), with validated accuracy and precision, showing recoveries &gt;80% and intra- and inter-day variations &lt;10%. Untreated <i>Perna viridis</i> 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 <i>Perna viridis</i> mussels, providing insights into the dynamics of metal contaminants sequestration.