Najeeb Ullah, Amir Karim, Muhammad Iqbal, Rahime Eshaghi Malekshah, Saqib Ali, Jebiti Haribabu, Sodio C. N. Hsu
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This interaction suggests a greater challenge in their release compared to other compounds. The interaction energy analysis further revealed that complexes <b>1</b>, <b>4</b>, and <b>12</b>/GABNNTs exhibited the lowest stability, indicating weaker binding interactions between these complexes and the GABNNT surface. The adsorption of all complexes on GABNNTs was primarily found to be physisorption. Molecular docking with mushroom tyrosinase (2Y9X) identified complexes <b>5</b>, <b>10</b>, <b>11</b>, <b>15</b>, and <b>20</b> as having the strongest interactions, a trend that is partially supported by chemical hardness analysis. However, DFT-D results indicated that complexes <b>5</b>, <b>11</b>, and <b>20</b> exhibited the lowest chemical stability, suggesting a trade-off between strong interactions and lower stability in these complexes.</p><h3>Methods</h3><p>The energies of these systems were estimated using dispersion-corrected density functional theory (DFT-D) calculations performed in Materials Studio 2017. To evaluate the drug delivery potential of GABNNTs for Cu(II) and Zn(II) complexes, the Monte Carlo (MC) method was employed. The structural and electronic properties, as well as the relationship between biological activities and ΔE<sub>g</sub>, were analyzed by calculating the HOMO–LUMO energy gap using the dispersion-corrected density functional theory (DFT-D) method. 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The interaction energy analysis further revealed that complexes <b>1</b>, <b>4</b>, and <b>12</b>/GABNNTs exhibited the lowest stability, indicating weaker binding interactions between these complexes and the GABNNT surface. The adsorption of all complexes on GABNNTs was primarily found to be physisorption. Molecular docking with mushroom tyrosinase (2Y9X) identified complexes <b>5</b>, <b>10</b>, <b>11</b>, <b>15</b>, and <b>20</b> as having the strongest interactions, a trend that is partially supported by chemical hardness analysis. However, DFT-D results indicated that complexes <b>5</b>, <b>11</b>, and <b>20</b> exhibited the lowest chemical stability, suggesting a trade-off between strong interactions and lower stability in these complexes.</p><h3>Methods</h3><p>The energies of these systems were estimated using dispersion-corrected density functional theory (DFT-D) calculations performed in Materials Studio 2017. 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引用次数: 0
摘要
最近对含氮化硼纳米结构(bnnt)的药物传递系统的研究突出了其优异的化学稳定性和非细胞毒性,使其成为生物医学应用中有前途的药物释放平台。本研究旨在优化Cu(II)和Zn(II)配合物的单核结构,并利用谷氨酸(GABNNTs)功能化锯齿形(13,13)氮化硼纳米管。基于蒙特卡罗的结果显示,配合物6和19与GABNNTs表现出更强的相互作用,这归因于联吡啶/菲罗啉配体与GABNNTs之间的π-π堆叠。这种相互作用表明,与其他化合物相比,它们的释放面临更大的挑战。相互作用能分析进一步表明,配合物1、4和12/GABNNT表现出最低的稳定性,表明这些配合物与GABNNT表面的结合相互作用较弱。所有配合物在gabnnt上的吸附主要是物理吸附。与蘑菇酪氨酸酶(2Y9X)的分子对接发现配合物5、10、11、15和20具有最强的相互作用,这一趋势部分得到了化学硬度分析的支持。然而,DFT-D结果表明配合物5、11和20表现出最低的化学稳定性,这表明在这些配合物中存在强相互作用和较低稳定性之间的权衡。方法使用Materials Studio 2017中进行的色散校正密度泛函理论(DFT-D)计算来估计这些系统的能量。为了评估gabnnt对Cu(II)和Zn(II)配合物的药物传递潜力,采用蒙特卡罗(MC)方法。利用色散校正密度泛函理论(DFT-D)方法计算HOMO-LUMO能隙,分析了HOMO-LUMO的结构和电子性质,以及生物活性与ΔEg的关系。利用分子对接技术与蘑菇酪氨酸酶(2Y9X)相互作用。
Molecular docking of Cu(II) and Zn(II) complexes for tyrosinase inhibition and drug loading on boron nitride nanotube scaffolds using Monte Carlo simulations
Context
Recent studies on drug delivery systems incorporating boron nitride nanostructures (BNNTs) highlight their excellent chemical stability and non-cytotoxic properties, positioning them as a promising platform for drug release in biomedical applications. This study aimed to optimize the mono-nuclear structures of Cu(II) and Zn(II) complexes and to functionalize zigzag (13, 13) boron nitride nanotubes with glutamic acid (GABNNTs). Based on Monte Carlo, the results revealed that complexes 6 and 19 exhibited stronger interactions with GABNNTs, attributed to π-π stacking between bipyridine/phenanthroline ligands and GABNNTs. This interaction suggests a greater challenge in their release compared to other compounds. The interaction energy analysis further revealed that complexes 1, 4, and 12/GABNNTs exhibited the lowest stability, indicating weaker binding interactions between these complexes and the GABNNT surface. The adsorption of all complexes on GABNNTs was primarily found to be physisorption. Molecular docking with mushroom tyrosinase (2Y9X) identified complexes 5, 10, 11, 15, and 20 as having the strongest interactions, a trend that is partially supported by chemical hardness analysis. However, DFT-D results indicated that complexes 5, 11, and 20 exhibited the lowest chemical stability, suggesting a trade-off between strong interactions and lower stability in these complexes.
Methods
The energies of these systems were estimated using dispersion-corrected density functional theory (DFT-D) calculations performed in Materials Studio 2017. To evaluate the drug delivery potential of GABNNTs for Cu(II) and Zn(II) complexes, the Monte Carlo (MC) method was employed. The structural and electronic properties, as well as the relationship between biological activities and ΔEg, were analyzed by calculating the HOMO–LUMO energy gap using the dispersion-corrected density functional theory (DFT-D) method. Molecular docking was used to interact with mushroom tyrosinase (2Y9X).
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.