UNESCO-UNISA Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa.
Material Research Division, Nanoscience African Network (NANOAFNET), iThemba LABS-National Research Foundation, Somerset West, 7129, South Africa.
Sci Rep. 2021 Jan 22;11(1):2131. doi: 10.1038/s41598-021-81617-6.
From the first month of the COVID-19 pandemic, the potential antiviral properties of hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 suggested that these drugs could be the appropriate therapeutic candidates. However, their side effects directed clinical tests towards optimizing safe utilization strategies. The noble metal nanoparticles (NP) are promising materials with antiviral and antibacterial properties that can deliver the drug to the target agent, thereby reducing the side effects. In this work, we applied both the quantum mechanical and classical atomistic molecular dynamics approaches to demonstrate the adsorption properties of HCQ/CQ on Ag, Au, AgAu, and Pt nanoparticles. We found the adsorption energies of HCQ/CQ towards nanoparticles have the following trend: PtNP > AuNP > AuAgNP > AgNP. This shows that PtNP has the highest affinity in comparison to the other types of nanoparticles. The (non)perturbative effects of this drug on the plasmonic absorption spectra of AgNP and AuNP with the time-dependent density functional theory. The effect of size and composition of NPs on the coating with HCQ and CQ were obtained to propose the appropriate candidate for drug delivery. This kind of modeling could help experimental groups to find efficient and safe therapies.
从 COVID-19 大流行的第一个月开始，羟氯喹（HCQ）和氯喹（CQ）对 SARS-CoV-2 的潜在抗病毒特性表明，这些药物可能是合适的治疗候选药物。然而，它们的副作用促使临床测试优化安全利用策略。贵金属纳米粒子（NP）是具有抗病毒和抗菌特性的有前途的材料，可以将药物输送到靶标，从而减少副作用。在这项工作中，我们应用量子力学和经典原子分子动力学方法来证明 HCQ/CQ 在 Ag、Au、AgAu 和 Pt 纳米粒子上的吸附特性。我们发现 HCQ/CQ 对纳米粒子的吸附能具有以下趋势：PtNP > AuNP > AuAgNP > AgNP。这表明与其他类型的纳米粒子相比，PtNP 具有最高的亲和力。用含时密度泛函理论研究了该药物对 AgNP 和 AuNP 等离子体吸收光谱的（非）微扰效应。获得了 NPs 的尺寸和组成对 HCQ 和 CQ 涂层的影响，以提出合适的药物输送候选物。这种建模可以帮助实验组找到有效和安全的治疗方法。
