首页> 外文期刊>Journal of Computational Methods in Sciences and Engineering >Quantum chemical calculations of a novel Specie - Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol
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Quantum chemical calculations of a novel Specie - Boron Nano Bucket (B16) and the interaction of its complex (B15-Li) with drug Resorcinol

机译:一种新型物种 - 硼纳米桶(B16)的量子化学计算及其复合物(B15-Li)与药物间苯二酚的相互作用

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At Nano-scale level, innovative biomedical techniques are developed in advanced drug delivery systems and targeted Nano-therapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies the geometry and the stability of Boron Nano-Bucket (B16 Cluster of Bucket Shape) and B15-Li complex by using computational modeling methods. The equilibrium geometry of Boron Nano-Bucket and BNB-Li complex in the ground state have been determined and analyzed by Density functional theory (DFT) employing 6-311 G (d, p) as the basis set. The frontier orbital HOMO-LUMO gap, Chemical Softness, Chemical Hardness have also been calculated to understand its complete Chemical Properties. In this study, we have also performed BNB-Li complex interaction with drug Resorcinol. The binding character interactive species have been determined by NBO and AIM analysis. From these studies, we can say that BNB and BNB-Li complex may also potentially able to stabilize ions around their structure like Carbon Nano Niddle (CNN) in future. The polar characteristics of CNN and their ability to carry ionic species, Li doped Boron Nano-Bucket might be suitable to act as drug carrier through nonpolar biologic media.
机译:在纳米级水平下,在先进的药物递送系统和靶向纳米治疗中开发了创新的生物医学技术。超薄针提供低侵入性和高选择性的分子递送和细胞操纵。本文通过使用计算建模方法研究了硼纳米桶(B16簇形状)和B15-LI复合物的几何形状和稳定性。通过密度泛函理论(DFT)确定和分析了硼纳米桶和BNB-Li复合物的平衡几何形状,并通过密度泛函理论(DFT)作为基础集。还计算了边防轨道圆形铺面差距,化学柔软性,化学硬度,以了解其完全的化学性质。在这项研究中,我们还与药物间苯二酚进行了BNB-Li复杂的相互作用。通过NBO和AIM分析确定了结合特征交互物种。根据这些研究,我们可以说BNB和BNB-Li复合物也可能能够将来可能能够在其结构中稳定离子,如将来碳纳米·纳米(CNN)稳定。 CNN的极性特征及其携带离子物质的能力,Li掺杂硼纳米桶可能适用于通过非极性生物培养基作为药物载体。

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