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Molecular Modeling and Simulation of glycine functionalized B12N12 and B16N16 nanoclusters as potential inhibitors of proinflammatory cytokines
Journal of Molecular Liquids ( IF 5.3 ) Pub Date : 2021-09-17 , DOI: 10.1016/j.molliq.2021.117494
Shujuan Gao 1, 2 , Afrasyab Khan 3 , Marziyeh Nazari 4, 5 , Hassan Mirzaei 6 , Andrew Ng Kay Lup 7 , Mohammad Taghi Baei 8 , Ramanathan Chandiramouli 9 , Alireza Soltani 10 , Aref Salehi 6 , Masoud Javan 11 , Mohammad Hassan Jokar 10 , Marieh Pishnamazi 12 , Amirhossein Nouri 13
Affiliation  

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.



中文翻译:

甘氨酸功能化 B12N12 和 B16N16 纳米团簇作为促炎细胞因子的潜在抑制剂的分子建模和模拟

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。

更新日期:2021-09-21
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