Patel, ShivkumarSrivastav, Amit KumarGupta, Sanjeev K.Kumar, UmeshMahapatra, S.K.Gajjar, P.N.Banerjee, I.2024-01-212024-08-132024-01-212024-08-132021-02-022046206910.1039/d0ra08888ahttp://10.2.3.109/handle/32116/3642We 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-USAssociation reactionsBinding energyChemical vapor depositionDiseasesDistribution functionsMolecular dynamicsNanotubesProtective clothingStereochemistryVirusesChemical vapour depositionComputational studiesDynamic trajectoriesInter-particle interactionPersonal protective equipmentPyrolysis temperatureRadial distribution functionsReceptor-binding domainsMultiwalled carbon nanotubes (MWCN)Articlehttp://xlink.rsc.org/?DOI=D0RA08888A