TY  - JOUR
T1  - Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-19
A1  - Veronika Viktorovna Mishununa
A1  - Mansur Musaevich Chapanov
A1  - Kamilla Imranovna Gakaeva
A1  - Madina Beslanovna Tsoroeva
A1  - Salima Alberdovna Kazanova
A1  - Mariya Igorevna Gorlova
A1  - Anastasiya Aleksandrovna Blinova
A1  - Anna Aleksandrovna Remizova
A1  - Alexey Alekseevich Gvozdenko
A1  - Alexey Borisovich Golik
A1  - Daniil Remizov
A1  - Artem Evgenevich Mishvelov
A1  - Marina Petrovna Marinicheva
A1  - Sergey Nikolaevich Povetkin
A1  - Egor Leonidovich Demchenkov
JF  - Pharmacophore
JO  - Pharmacophore
SN  - 2229-5402
Y1  - 2021
VL  - 12
IS  - 2
DO  - 10.51847/LcTdy7pSqE
SP  - 14
EP  - 21
N2  - 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).
UR  - https://pharmacophorejournal.com/article/computed-quantum-chemical-modeling-of-the-effect-of-nanosilver-on-coronavirus-covid-1-099ac7emtudvsj6
ER  -