Nucleation and Growth of Iron (II) Oxide Nanoparticles in Thermal Arc Plasma and Their Interaction Study With SARS-CoV-2: A Computational Approach

Autor:	Indrani Banerjee, Rahul Mitra, S. Ghorui, Santosh Kumar Mahapatra, Shivkumar Patel
Rok vydání:	2021
Předmět:	Nuclear and High Energy Physics Supersaturation Particle number Hydrogen Nucleation Oxide chemistry.chemical_element Nanoparticle Condensed Matter Physics Hydrophobic effect chemistry.chemical_compound chemistry Biophysics Iron(II) oxide
Zdroj:	IEEE Transactions on Plasma Science. 49:2278-2285
ISSN:	1939-9375 0093-3813
DOI:	10.1109/tps.2021.3086358
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5f28e3e2e64087c388490b7fec6dc599 https://doi.org/10.1109/tps.2021.3086358 Zobrazit plný text záznamu