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dc.contributor.authorBlinova, A. A.-
dc.contributor.authorБлинова, А. А.-
dc.contributor.authorGvozdenko, A. A.-
dc.contributor.authorГвозденко, А. А.-
dc.contributor.authorGolik, A. B.-
dc.contributor.authorГолик, А. Б.-
dc.contributor.authorRemizov, D. M.-
dc.contributor.authorРемизов, Д. М.-
dc.identifier.citationMishununa, 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 14-21ru
dc.description.abstractThis 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)ru
dc.subjectQuantum-chemical modelingru
dc.titleComputed quantum chemical modeling of the effect of nanosilver on coronavirus Covid-19ru
vkr.instИнженерный институтru
vkr.instФизико-технический факультетru
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