<br>细胞信号通路蛋白卵清蛋白、谷胱甘肽、LC3、TLR4、ASC PYCARD、PI3K 和 NF-Kβ 在 7.0 nm 金纳米颗粒上吸附的计算机描述：通过对接和分子力学获得其 Lennard-Jones 样电位,RSC Advances

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细胞信号通路蛋白卵清蛋白、谷胱甘肽、LC3、TLR4、ASC PYCARD、PI3K 和 NF-Kβ 在 7.0 nm 金纳米颗粒上吸附的计算机描述：通过对接和分子力学获得其 Lennard-Jones 样电位
RSC Advances ( IF 3.9 ) Pub Date : 2023-12-05 , DOI: 10.1039/d3ra06180a
Monique M Coelho _{1,

2} , Eveline M Bezerra ₃ , Roner F da Costa _{3,

4} , Érika C de Alvarenga ₁ , Valder N Freire ₅ , Cláudia R Carvalho _{1,

6} , Claudia Pessoa ₇ , Eudenilson L Albuquerque ₈ , Raquel A Costa ₁

Affiliation

疫苗接种对世界人口的影响难以计算。为了开发不同类型的疫苗，佐剂是添加到疫苗中以增加免疫反应的强度和持久性以及疫苗的有效性的物质。这项工作探索了球形金纳米粒子（AuNP）作为佐剂的潜在用途。因此，我们采用对接技术和分子力学来描述直径 7.0 nm 的 AuNP 如何与细胞信号通路蛋白相互作用。最初，我们利用卵清蛋白、谷胱甘肽、LC3、TLR4、ASC PYCARD、PI3K 和 NF-Kβ 蛋白质的 X 射线结晶数据，通过分子对接研究 AuNP 的吸附。因此，分别获得了 AuNP 复合物和单个蛋白质，以及 AuNP 和 OVA 复合物 (AuNP@OVA) 与每种细胞蛋白质的相互作用能量。结果显示，AuNPs 对 OVA 的亲和力最高，其次是谷胱甘肽、ASC PYCARD 结构域、LC3、PI3K、NF-Kβ 和 TLR4。此外，在评估 AuNP@OVA 复合物时，与其他研究系统相比，谷胱甘肽表现出更大的亲和力和更有效的相互作用能。

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In silico description of the adsorption of cell signaling pathway proteins ovalbumin, glutathione, LC3, TLR4, ASC PYCARD, PI3K and NF-Kβ on 7.0 nm gold nanoparticles: obtaining their Lennard-Jones-like potentials through docking and molecular mechanics

The impact of vaccination on the world's population is difficult to calculate. For developing different types of vaccines, adjuvants are substances added to vaccines to increase the magnitude and durability of the immune response and the effectiveness of the vaccine. This work explores the potential use of spherical gold nanoparticles (AuNPs) as adjuvants. Thus, we employed docking techniques and molecular mechanics to describe how a AuNP 7.0 nm in diameter interacts with cell signaling pathway proteins. Initially, we used X-ray crystallization data of the proteins ovalbumin, glutathione, LC3, TLR4, ASC PYCARD, PI3K, and NF-Kβ to study the adsorption with an AuNP through molecular docking. Therefore, interaction energies were obtained for the AuNP complexes and individual proteins, as well as the AuNP and OVA complex (AuNP@OVA) with each cellular protein, respectively. Results showed that AuNPs had the highest affinity for OVA individually, followed by glutathione, ASC PYCARD domain, LC3, PI3K, NF-Kβ, and TLR4. Furthermore, when evaluating the AuNP@OVA complex, glutathione showed a greater affinity with more potent interaction energy when compared to the other studied systems.

更新日期：2023-12-05

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