First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles.
Identifieur interne : 000451 ( Main/Corpus ); précédent : 000450; suivant : 000452First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles.
Auteurs : Razieh Morad ; Mahmood Akbari ; Parham Rezaee ; Amin Koochaki ; Malik Maaza ; Zahra JamshidiSource :
- Scientific reports [ 2045-2322 ] ; 2021.
English descriptors
- KwdEn :
- Adsorption (MeSH), Antiviral Agents (chemistry), Antiviral Agents (therapeutic use), COVID-19 (drug therapy), Gold (chemistry), Humans (MeSH), Hydroxychloroquine (chemistry), Hydroxychloroquine (therapeutic use), Metal Nanoparticles (chemistry), Molecular Dynamics Simulation (MeSH), Pandemics (MeSH), Platinum (chemistry), Quantum Theory (MeSH), SARS-CoV-2 (physiology), Silver (chemistry).
- MESH :
- chemical , chemistry : Antiviral Agents, Gold, Hydroxychloroquine, Platinum, Silver.
- chemical , therapeutic use : Antiviral Agents, Hydroxychloroquine.
- chemistry : Metal Nanoparticles.
- drug therapy : COVID-19.
- physiology : SARS-CoV-2.
- Adsorption, Humans, Molecular Dynamics Simulation, Pandemics, Quantum Theory.
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.
DOI: 10.1038/s41598-021-81617-6
PubMed: 33483539
PubMed Central: PMC7822900
Links to Exploration step
pubmed:33483539Le document en format XML
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South Africa (UNISA), Pretoria, South Africa.</nlm:affiliation></affiliation><affiliation><nlm:affiliation>Material Research Division, Nanoscience African Network (NANOAFNET), iThemba LABS-National Research Foundation, Somerset West, 7129, South Africa.</nlm:affiliation></affiliation></author><author><name sortKey="Rezaee, Parham" sort="Rezaee, Parham" uniqKey="Rezaee P" first="Parham" last="Rezaee">Parham Rezaee</name><affiliation><nlm:affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran.</nlm:affiliation></affiliation></author><author><name sortKey="Koochaki, Amin" sort="Koochaki, Amin" uniqKey="Koochaki A" first="Amin" last="Koochaki">Amin Koochaki</name><affiliation><nlm:affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran.</nlm:affiliation></affiliation></author><author><name sortKey="Maaza, Malik" sort="Maaza, Malik" uniqKey="Maaza M" first="Malik" last="Maaza">Malik 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sort="Akbari, Mahmood" uniqKey="Akbari M" first="Mahmood" last="Akbari">Mahmood Akbari</name><affiliation><nlm:affiliation>UNESCO-UNISA Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa.</nlm:affiliation></affiliation><affiliation><nlm:affiliation>Material Research Division, Nanoscience African Network (NANOAFNET), iThemba LABS-National Research Foundation, Somerset West, 7129, South Africa.</nlm:affiliation></affiliation></author><author><name sortKey="Rezaee, Parham" sort="Rezaee, Parham" uniqKey="Rezaee P" first="Parham" last="Rezaee">Parham Rezaee</name><affiliation><nlm:affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran.</nlm:affiliation></affiliation></author><author><name sortKey="Koochaki, Amin" sort="Koochaki, Amin" uniqKey="Koochaki A" first="Amin" last="Koochaki">Amin Koochaki</name><affiliation><nlm:affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran.</nlm:affiliation></affiliation></author><author><name sortKey="Maaza, Malik" sort="Maaza, Malik" uniqKey="Maaza M" first="Malik" last="Maaza">Malik Maaza</name><affiliation><nlm:affiliation>UNESCO-UNISA Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa. maaza@tlabs.ac.za.</nlm:affiliation></affiliation><affiliation><nlm:affiliation>Material Research Division, Nanoscience African Network (NANOAFNET), iThemba LABS-National Research Foundation, Somerset West, 7129, South Africa. maaza@tlabs.ac.za.</nlm:affiliation></affiliation></author><author><name sortKey="Jamshidi, Zahra" sort="Jamshidi, Zahra" uniqKey="Jamshidi Z" first="Zahra" last="Jamshidi">Zahra Jamshidi</name><affiliation><nlm:affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran. njamshidi@sharif.edu.</nlm:affiliation></affiliation></author></analytic><series><title level="j">Scientific reports</title><idno type="eISSN">2045-2322</idno><imprint><date when="2021" type="published">2021</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Adsorption (MeSH)</term><term>Antiviral Agents (chemistry)</term><term>Antiviral Agents (therapeutic use)</term><term>COVID-19 (drug therapy)</term><term>Gold (chemistry)</term><term>Humans (MeSH)</term><term>Hydroxychloroquine (chemistry)</term><term>Hydroxychloroquine (therapeutic use)</term><term>Metal Nanoparticles (chemistry)</term><term>Molecular Dynamics Simulation (MeSH)</term><term>Pandemics (MeSH)</term><term>Platinum (chemistry)</term><term>Quantum Theory (MeSH)</term><term>SARS-CoV-2 (physiology)</term><term>Silver (chemistry)</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Antiviral Agents</term><term>Gold</term><term>Hydroxychloroquine</term><term>Platinum</term><term>Silver</term></keywords><keywords scheme="MESH" type="chemical" qualifier="therapeutic use" xml:lang="en"><term>Antiviral Agents</term><term>Hydroxychloroquine</term></keywords><keywords scheme="MESH" qualifier="chemistry" xml:lang="en"><term>Metal Nanoparticles</term></keywords><keywords scheme="MESH" qualifier="drug therapy" xml:lang="en"><term>COVID-19</term></keywords><keywords scheme="MESH" qualifier="physiology" xml:lang="en"><term>SARS-CoV-2</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Adsorption</term><term>Humans</term><term>Molecular Dynamics Simulation</term><term>Pandemics</term><term>Quantum Theory</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">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.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">33483539</PMID><DateCompleted><Year>2021</Year><Month>01</Month><Day>29</Day></DateCompleted><DateRevised><Year>2021</Year><Month>01</Month><Day>29</Day></DateRevised><Article PubModel="Electronic"><Journal><ISSN IssnType="Electronic">2045-2322</ISSN><JournalIssue CitedMedium="Internet"><Volume>11</Volume><Issue>1</Issue><PubDate><Year>2021</Year><Month>01</Month><Day>22</Day></PubDate></JournalIssue><Title>Scientific reports</Title><ISOAbbreviation>Sci Rep</ISOAbbreviation></Journal><ArticleTitle>First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles.</ArticleTitle><Pagination><MedlinePgn>2131</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1038/s41598-021-81617-6</ELocationID><Abstract><AbstractText>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.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y" EqualContrib="Y"><LastName>Morad</LastName><ForeName>Razieh</ForeName><Initials>R</Initials><AffiliationInfo><Affiliation>UNESCO-UNISA Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Material Research Division, Nanoscience African Network (NANOAFNET), iThemba LABS-National Research Foundation, Somerset West, 7129, South Africa.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y" EqualContrib="Y"><LastName>Akbari</LastName><ForeName>Mahmood</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>UNESCO-UNISA Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Material Research Division, Nanoscience African Network (NANOAFNET), iThemba LABS-National Research Foundation, Somerset West, 7129, South Africa.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y" EqualContrib="Y"><LastName>Rezaee</LastName><ForeName>Parham</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y" EqualContrib="Y"><LastName>Koochaki</LastName><ForeName>Amin</ForeName><Initials>A</Initials><AffiliationInfo><Affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Maaza</LastName><ForeName>Malik</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>UNESCO-UNISA Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa. maaza@tlabs.ac.za.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Material Research Division, Nanoscience African Network (NANOAFNET), iThemba LABS-National Research Foundation, Somerset West, 7129, South Africa. maaza@tlabs.ac.za.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Jamshidi</LastName><ForeName>Zahra</ForeName><Initials>Z</Initials><AffiliationInfo><Affiliation>Chemistry Department, Sharif University of Technology, 11155-9516, Tehran, Iran. njamshidi@sharif.edu.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D003160">Comparative Study</PublicationType><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2021</Year><Month>01</Month><Day>22</Day></ArticleDate></Article><MedlineJournalInfo><Country>England</Country><MedlineTA>Sci 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