The functionalization of boron nitride (B₁₂N₁₂/B₁₆N₁₆) nanoclusters with glycine in gaseous and aqueous environments were studied. The corresponding changes of spectroscopic, electronic, and thermodynamic properties of the B₁₂N₁₂ and B₁₆N₁₆ nanoclusters were evaluated by means of the density functional theory (DFT) calculations. Analysis of the binding energies shows that the interaction of glycine amino acid toward B₁₂N₁₂ is more remarkable than B₁₆N₁₆ in the gas and solvent environments. Thermodynamic properties also indicate that the glycine molecule energetically prefers to interact with the B₁₂N₁₂ and B₁₆N₁₆ nanoclusters through its amine group rather than carbonyl and hydroxyl groups. Our calculations also demonstrated that the electronic features of B₁₂N₁₂ and B₁₆N₁₆ nanoclusters on the adsorption of glycine from its carbonyl group in the aqueous environment is more altered than the amine and hydroxyl groups. Molecular docking shows that the [(NH₂)-Glycine]₂/B₁₂N₁₂ complex has a good binding affinity with protein tumor necrosis factor-alpha (TNF-α) and interleukin-1β (IL-1β) in comparison with the other glycine-BN nanocluster complexes thus making this hybrid bio-inorganic medium a promising material for biomedical and drug-delivery applications.

研究了在气态和水环境中用甘氨酸对氮化硼 (B ₁₂ N ₁₂ /B ₁₆ N ₁₆ ) 纳米团簇的功能化。B ₁₂ N ₁₂和B ₁₆ N ₁₆纳米团簇的光谱、电子和热力学性质的相应变化通过密度泛函理论（DFT）计算进行评估。结合能分析表明，甘氨酸与B ₁₂ N ₁₂的相互作用比B ₁₆ N ₁₆更显着在气体和溶剂环境中。热力学性质还表明甘氨酸分子在能量上更喜欢通过其胺基团而不是羰基和羟基与 B ₁₂ N ₁₂和 B ₁₆ N ₁₆纳米团簇相互作用。我们的计算还表明，与胺和羟基相比，B ₁₂ N ₁₂和B ₁₆ N ₁₆纳米团簇在水环境中从其羰基吸附甘氨酸时的电子特征发生了更大的变化。分子对接显示[(NH ₂ )-甘氨酸] ₂ /B ₁₂ N ₁₂ 与其他甘氨酸-BN纳米簇复合物相比，复合物与蛋白质肿瘤坏死因子-α（TNF-α）和白细胞介素-1β（IL-1β）具有良好的结合亲和力，因此使这种混合生物无机介质成为生物医学的有前途的材料和药物输送应用。