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 optim...

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Autores principales:	Razieh Morad, Mahmood Akbari, Parham Rezaee, Amin Koochaki, Malik Maaza, Zahra Jamshidi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/83dde6901858422ebffd187e60a365da
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spelling	oai:doaj.org-article:83dde6901858422ebffd187e60a365da2021-12-02T15:23:38ZFirst principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles10.1038/s41598-021-81617-62045-2322https://doaj.org/article/83dde6901858422ebffd187e60a365da2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-81617-6https://doaj.org/toc/2045-2322Abstract 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.Razieh MoradMahmood AkbariParham RezaeeAmin KoochakiMalik MaazaZahra JamshidiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Razieh Morad Mahmood Akbari Parham Rezaee Amin Koochaki Malik Maaza Zahra Jamshidi First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
description	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.
format	article
author	Razieh Morad Mahmood Akbari Parham Rezaee Amin Koochaki Malik Maaza Zahra Jamshidi
author_facet	Razieh Morad Mahmood Akbari Parham Rezaee Amin Koochaki Malik Maaza Zahra Jamshidi
author_sort	Razieh Morad
title	First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
title_short	First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
title_full	First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
title_fullStr	First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
title_full_unstemmed	First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
title_sort	first principle simulation of coated hydroxychloroquine on ag, au and pt nanoparticles
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/83dde6901858422ebffd187e60a365da
work_keys_str_mv	AT raziehmorad firstprinciplesimulationofcoatedhydroxychloroquineonagauandptnanoparticles AT mahmoodakbari firstprinciplesimulationofcoatedhydroxychloroquineonagauandptnanoparticles AT parhamrezaee firstprinciplesimulationofcoatedhydroxychloroquineonagauandptnanoparticles AT aminkoochaki firstprinciplesimulationofcoatedhydroxychloroquineonagauandptnanoparticles AT malikmaaza firstprinciplesimulationofcoatedhydroxychloroquineonagauandptnanoparticles AT zahrajamshidi firstprinciplesimulationofcoatedhydroxychloroquineonagauandptnanoparticles
_version_	1718387274568171520

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

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