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Title: Computed quantum chemical modeling of the effect of nanosilver on coronavirus Covid-19
Authors: Blinova, A. A.
Блинова, А. А.
Gvozdenko, A. A.
Гвозденко, А. А.
Golik, A. B.
Голик, А. Б.
Remizov, D. M.
Ремизов, Д. М.
Keywords: Quantum-chemical modeling;HOMO;COVID-19;Nanosilver;LUMO
Issue Date: 2021
Citation: Mishununa, VV; Chapanov, MM; Gakaeva, KI; Tsoroeva, MB; Kazanova, SA; Gorlovas, MI; Blinova, AA; Remizova, AA; Gvozdenko, AA; Golik, AB; Remizov, D; Mishvelov, AE; Marinicheva, MP; Povetkin, SN; Demchenkov, EL. Computed quantum chemical modeling of the effect of nanosilver on coronavirus Covid-19 // PHARMACOPHORE. - 2021. - Volume 12. - Issue 2. - Page 14-21
Series/Report no.: PHARMACOPHORE
Abstract: This article presents an analysis of available scientific data on the morphology and nanostructure of the COVID-19 coronavirus. Possible mechanisms of influence of nanosilver particles on the coronavirus are considered. Models of nanosilver complexes with spike protein of coronavirus amino acids were constructed using computer quantum-chemical modeling. The values of electron density distribution, highest occupied molecular orbital, lowest unoccupied molecular orbital, and electron density distribution gradient for each constructed model are obtained. As a result of quantum chemical modeling, it was found that silver nanoparticles can interact with the following amino acids: Proline, glutamine, lysine, arginine, asparagine, histidine, glutamic and aspartic acids, tryptophan, and cysteine, which is due to the presence of additional -NH2, -NH, -SH and -COOH groups in these amino acids that are not involved in the formation of a peptide bond. The freedom of additional groups makes it possible to interact with nanosilver. Analysis of the obtained data showed that the most energy-efficient interaction is the formation of the "tryptophan-nanosilver" complex (E= - 5856.83 kcal/mol). Based on the findings of quantum chemical calculations, the most stable complex is the "cysteine- nanosilver" (Delta E = 0.16 a.u)
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