First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles

Abstract

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.

Detection of EGFR Mutations in Plasma cfDNA and Paired CTCs of NSCLC Patients before and after Osimertinib Therapy Using Crystal Digital PCR

“…After separating plasma from blood cells, an equal volume of removed plasma was replaced by adding phosphate buffered saline (PBS, pH 7.3) into the cell pellet and then samples were proceeded for CTC enrichment in the size-based microfluidic device, Parsortix™ (ANGLE plc, Guildford, UK), using a 6.5 μm separation cassette, as previously described [ 36 ]. Captured cells were harvested in 200 μL of PBS, genomic DNA (gDNA) was extracted from the CTC fraction using the TRIZOL-LS reagent (Thermo Fisher Scientific, Inc., Waltham, MA, USA) as previously described [ 37 ] and isolated gDNA was dissolved in a final volume of 20 μL of 8 mmol/L NaOH.…”

Computational Analyses of Plasmonics of a Silver Nanoparticle in a Vacuum and in a Water Solution by Classical Electronic and Molecular Dynamics Simulations

“…Computational science is a powerful tool for investigating the light–metal interaction. Density functional theory (DFT), which describes the electronic structure based on first-principles from the atomic level, and its extension in time domain, namely, time-dependent density functional theory (TDDFT), − are capable of providing accurate and detailed insights into optical properties, light–electron interactions, − and plasmon-induced charge transfer, , quantum mechanically. Recent developments in this direction have enabled calculations of the larger sizes of metal NPs over a thousand atoms system using efficient methods − and massive pallarelization .…”

Potential metal-related strategies for prevention and treatment of COVID-19

“…The use of antiviral drugs in combination with metal drugs can enhance efficacy and reduce side effects. Morad et al [ 105 ] wrapped hydroxychloroquine on Ag, Au, and Pt nanoparticles and then conducted first-principles simulations of these particles. The results show that as a drug delivery system, precious metal nanoparticles (NPs) with antiviral and antibacterial properties can reduce side effects.…”