First Principle Simulation of Coated Hydroxychloroquine on Ag, Au and Pt Nanoparticle as a Potential Candidate for Treatment of SARS-CoV-2 (COVID-19)

TL;DR

This study uses quantum and classical simulations to analyze how Hydroxychloroquine coats noble metal nanoparticles, aiming to optimize drug delivery for COVID-19 treatment with reduced side effects.

Contribution

It introduces a computational approach combining quantum mechanics and molecular dynamics to evaluate HCQ adsorption on various nanoparticles for drug delivery.

Findings

HCQ shows strong adsorption energies on Ag, Au, and Pt nanoparticles.

The nanoparticle composition and size influence HCQ coating effectiveness.

Modeling results suggest optimal nanoparticle candidates for safe drug delivery.

Abstract

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.