Physics - Research Publications

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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.
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    Homology modeling and molecular docking study of biogenic Muga silk nanoparticles as putative drug-binding system
    (John Wiley and Sons Inc, 2020-12-22T00:00:00) Asapur, Prithvi C.; Sahare, Purushottam D.; Mahapatra, Santosh Kumar; Banerjee, Indrani
    The recent emergence of natural biopolymers as drug delivery vehicles is attributed to their biodegradability and less systemic toxicity. Muga silk nanoparticles were prepared using microwave radiolysis method and were characterized by Fourier transform infrared spectroscopy, circular dichroism, X-ray diffraction and transmission electron microscopy. To find the applicability in the drug delivery system of these nanoparticle and to know the binding site(s), a computational study was carried out. The structure of the Muga protein is predicted using homology modeling, which is further used for molecular docking. The in silico molecular docking between the Muga silk nanoparticles and three United States Food and Drug Administration-approved model drugs of doxorubicin, remdesivir and dexamethasone was performed. The binding capabilities and binding energy of the Muga silk proteins with these drugs are determined. The basic idea of the active site and the residues involved in the binding of the drugs/ligands is also studied. Doxorubicin showed the highest binding affinity of ?8.7�kcal/mol and that of the remdesivir and dexamethasone are found to be ?7.2 and ?7.9 kcal/mol, respectively. Such high binding affinity(ies) would help for slow drug release kinetics and the other two drugs can be loaded when the requirement is for sustained drug release. The data were also validated using the UV�vis. spectroscopy. � 2020 International Union of Biochemistry and Molecular Biology, Inc.