Carbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studies

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dc.contributor.authorPatel, Shivkumar
dc.contributor.authorSrivastav, Amit Kumar
dc.contributor.authorGupta, Sanjeev K.
dc.contributor.authorKumar, Umesh
dc.contributor.authorMahapatra, S.K.
dc.contributor.authorGajjar, P.N.
dc.contributor.authorBanerjee, I.
dc.date.accessioned2024-01-21T10:42:27Z
dc.date.accessioned2024-08-13T12:44:30Z
dc.date.available2024-01-21T10:42:27Z
dc.date.available2024-08-13T12:44:30Z
dc.date.issued2021-02-02T00:00:00
dc.description.abstractWe investigate the binding interactions of synthesized multi-walled carbon nanotubes (MWCNTs) with SARS-CoV-2 virus. Two essential components of the SARS-CoV-2 structurei.e(spike receptor-binding domain complexed with its receptor ACE2) were used for computational studies. MWCNTs of different morphologies (zigzag, armchair and chiral) were synthesized through a thermal chemical vapour deposition process as a function of pyrolysis temperature. A direct correlation between radius to volume ratio of the synthesized MWCNTs and the binding energies for all three (zigzag, armchair and chiral) conformations were observed in our computational studies. Our result suggests that MWCNTs interact with the active sites of the main protease along with the host angiotensin-converting enzyme2 (ACE2) receptors. Furthermore, it is also observed that MWCNTs have significant binding affinities towards SARS-CoV-2. However, the highest free binding energy of ?87.09 kcal mol?1with were shown by the armchair MWCNTs with SARS-CoV-2 through the simulated molecular dynamic trajectories, which could alter the SARS-CoV-2 structure with higher accuracy. The radial distribution function also confirms the density variation as a function of distance from a reference particle of MWCNTs for the study of interparticle interactions of the MWCNT and SARS-CoV-2. Due to these interesting attributes, such MWCNTs could find potential application in personal protective equipment (PPE) and diagnostic kits. � The Royal Society of Chemistry 2021.en_US
dc.identifier.doi10.1039/d0ra08888a
dc.identifier.issn20462069
dc.identifier.urihttp://10.2.3.109/handle/32116/3642
dc.identifier.urlhttp://xlink.rsc.org/?DOI=D0RA08888A
dc.language.isoen_USen_US
dc.publisherRoyal Society of Chemistryen_US
dc.subjectAssociation reactionsen_US
dc.subjectBinding energyen_US
dc.subjectChemical vapor depositionen_US
dc.subjectDiseasesen_US
dc.subjectDistribution functionsen_US
dc.subjectMolecular dynamicsen_US
dc.subjectNanotubesen_US
dc.subjectProtective clothingen_US
dc.subjectStereochemistryen_US
dc.subjectVirusesen_US
dc.subjectChemical vapour depositionen_US
dc.subjectComputational studiesen_US
dc.subjectDynamic trajectoriesen_US
dc.subjectInter-particle interactionen_US
dc.subjectPersonal protective equipmenten_US
dc.subjectPyrolysis temperatureen_US
dc.subjectRadial distribution functionsen_US
dc.subjectReceptor-binding domainsen_US
dc.subjectMultiwalled carbon nanotubes (MWCN)en_US
dc.titleCarbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studiesen_US
dc.title.journalRSC Advancesen_US
dc.typeArticleen_US
dc.type.accesstypeOpen Accessen_US

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