  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.
