DFT Insights into the Be12O12 Nanocage as a Promising Nanomaterial for Amino Acid Detection

Although essential amino acids play a critical role in biological and medical fields, only a limited number of computational studies on their interaction with nanocages have been reported in the literature. This study explores the potential of Be₁₂O₁₂ nanocage for detecting amino acids, specifically glycine, valine, leucine, methionine, threonine, and phenylalanine. The adsorption of these amino acids onto the Be₁₂O₁₂ structure is investigated using Density Functional Theory (DFT) calculations, employing the B3LYP-D3/def2-TZVP level of theory. The calculated adsorption energies for Gly_Be₁₂O₁₂, Val_Be₁₂O₁₂Leu_Be₁₂O₁₂, Met_Be₁₂O₁₂, Thr_Be₁₂O₁₂and Phe_Be₁₂O₁₂₂ in water phase (gas) are − 104.3 (-133.8) kJ·mol⁻¹, -108.1 (-137.7) kJ·mol⁻¹, -109.4 (-139.4) kJ·mol⁻¹, -121.4 (-169.5) kJ·mol⁻¹, -120.2 (-150.5) kJ·mol⁻¹, and − 117.7 (-151.9), respectively. To characterize the nature of interactions in the studied complexes, several analyses were performed, including Interaction Region Indicator (IRI), charge decomposition analysis (CDA), and energy decomposition analysis (EDA). Additionally, quantum electronic parameters, such as the density of states (DOS), HOMO-LUMO gaps, and percentage change in the HOMO-LUMO gap, along with geometric properties, were calculated to assess the stability and structural characteristics of the complexes. The results show that Met_Be₁₂O₁₂, Thr_Be₁₂O₁₂, and Phe_Be₁₂O₁₂ exhibit higher binding energies than the other complexes, indicating a stronger interaction with the Be₁₂O₁₂ nanocage. The adsorption analysis of multiple amino acid molecules indicates that the Be₁₂O₁₂ nanocage exhibits an optimal adsorption capacity, with the ability to adsorb up to four molecules of leucine and valine, three molecules of phenylalanine and glycine, and a single molecule of methionine and threonine. This study provides theoretical insights into the interactions between Be₁₂O₁₂ and amino acids, enhancing the understanding of their nature, and contributing therefore to the advancement of biosensor development for amino acid detection.