Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus Covid-19

Mishununa, V. V.; Chapanov, M. M.; Gakaeva, K. I.; Tsoroeva, M. B.; Kazanova, S. A.; Gorlovas, M. I.; Blinova, A. A.; Remizova, A. A.; Gvozdenko, A. A.; Golik, A. B.; Remizov, D.; Mishvelov, A. E.; Marinicheva, M. P.; Povetkin, S. N.; Demchenkov, E. L.

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). Copyright (C) 2013 - All Rights Reserved - Pharmacophore