论文标题
在Ag，Au和Pt纳米颗粒上对涂层羟氯喹进行的首次原理模拟，作为治疗SARS-COV-2的潜在候选者（Covid-19）
First Principle Simulation of Coated Hydroxychloroquine on Ag, Au and Pt Nanoparticle as a Potential Candidate for Treatment of SARS-CoV-2 (COVID-19)
论文作者
论文摘要
{\ it {It {In {In {In {In {In {iT {It {iT {It {\ itraloquine（HCQ）和氯喹（CQ）的抗病毒活性对SARS-COV-2的氯喹（CQ）从大流行的第一个月开始提出这些药物作为适当的治疗候选者，尽管它们的副作用旨在实现临床效应，以优化安全利用的临床效果。贵金属纳米颗粒（NP）作为具有抗病毒和抗菌特性的有前途的材料，可以将药物传递给靶标并减少副作用。在这项工作中，我们应用了量子力学和经典的原子分子动力学计算方法，以证明HCQ对AG，AU，AGAU和PT纳米颗粒的吸附特性。为HCQ建立了吸附能（小于-30 kcal/mole），并以时间依赖性密度功能理论的特征来表征该药物对AGNP和AUNP等离激元吸收光谱的（非）扰动作用。纳米颗粒对用HCQ和CQ涂层的大小和组成的影响已获得并提出了适当的药物输送候选者。这种建模可以帮助实验组找到高效且安全的疗法。
The {\it{in vitro}} antiviral activity of Hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 from the first month of pandemic proposed these drugs as the appropriate therapeutic candidate, although their side effect directed the clinical test toward optimizing the safe utilization strategies. The noble metal nanoparticles (NP) as promising materials with antiviral and antibacterial properties can deliver the drug to the target agent and decrease the side effect. In this work, we have applied quantum mechanical and classical atomistic molecular dynamics computational approaches to demonstrate the adsorption properties of HCQ on Ag, Au, AgAu, and Pt nanoparticles. The adsorption energies (less than -30 kcal/mole) were established for HCQ, and the (non)perturbative effects of this drug on the plasmonic absorption spectra of AgNP and AuNP have characterized with time-dependent density functional theory. The effect of size and compositions of nanoparticle on the coating with HCQ and CQ have obtained and proposed the appropriate candidate for drug delivery. This kind of modeling could help the experimental groups to find the efficient and safe therapies.
