Browsing by Author "Patel, Shivkumar"

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    Carbon nanotubes for rapid capturing of SARS-COV-2 virus: revealing a mechanistic aspect of binding based on computational studies
    (Royal Society of Chemistry, 2021-02-02T00:00:00) Patel, Shivkumar; Srivastav, Amit Kumar; Gupta, Sanjeev K.; Kumar, Umesh; Mahapatra, S.K.; Gajjar, P.N.; Banerjee, I.
    We 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.
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    Nucleation and Growth of Iron (II) Oxide Nanoparticles in Thermal Arc Plasma and Their Interaction Study with SARS-CoV-2: A Computational Approach
    (Institute of Electrical and Electronics Engineers Inc., 2021-07-01T00:00:00) Mitra, Rahul; Patel, Shivkumar; Ghorui, S.; Mahapatra, S.K.; Banerjee, I.
    A computational model for nucleation and growth of iron (II) oxide nanoparticle (IONP) in thermal plasma has been developed. A nondimensional form of the aerosol general dynamic equations (GDEs) along with a discrete volume sectional model assumption is used to numerically solve the coupled system of GDEs. The variation in supersaturation ratio and the mean particle diameter of IONPs with respect to temperature across the plasma reactor has been presented. The scatter plot showing the distribution of particle number density of certain size across the reactor chamber is shown. In silico molecular docking study was performed to reveal the putative interaction of the IONPs with severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) virus. The results revealed significant binding affinity of IONPs with 6LZG (spike receptor-binding domain complexed with its receptor ACE2) and 5RH4 (main protease) of SARS-COV-2 by forming hydrogen and hydrophobic bonds with nearby amino acid residues. The interactions of IONPs are associated with the conformational changes in the protein which could be used to treat and control SARS-CoV-2 infection. � 1973-2012 IEEE.