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Open Access | Published: 2021 - Issue 2

Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-19 Download PDF


Veronika Viktorovna Mishununa, Mansur Musaevich Chapanov, Kamilla Imranovna Gakaeva, Madina Beslanovna Tsoroeva, Salima Alberdovna Kazanova, Mariya Igorevna Gorlova, Anastasiya Aleksandrovna Blinova, Anna Aleksandrovna Remizova, Alexey Alekseevich Gvozdenko, Alexey Borisovich Golik, Daniil Remizov, Artem Evgenevich Mishvelov, Marina Petrovna Marinicheva, Sergey Nikolaevich Povetkin, Egor Leonidovich Demchenkov
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" (ΔE = 0.16 a.u).

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Vancouver
Mishununa V V, Chapanov M M, Gakaeva K I, Tsoroeva M B, Kazanova S A, Gorlova M I, et al. Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-19. Pharmacophore. 2021;12(2):14-21. https://doi.org/10.51847/LcTdy7pSqE
APA
Mishununa, V. V., Chapanov, M. M., Gakaeva, K. I., Tsoroeva, M. B., Kazanova, S. A., Gorlova, M. I., & et al (2021). Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-19. Pharmacophore, 12(2),14-21. https://doi.org/10.51847/LcTdy7pSqE

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