DFT calculations to investigate silver ions as a virucide from SARS-CoV-2.
J Mol Model
; 27(11): 323, 2021 Oct 13.
Article
in English
| MEDLINE | ID: covidwho-1525539
ABSTRACT
The world has face the COVID-19 pandemic which has already caused millions of death. Due to the urgency in fighting the virus, we study five residues of free amino acids present in the structure of the SARS-CoV-2 spike protein (S). We investigated the spontaneous interaction between amino acids and silver ions (Ag+), considering these ions as a virucide chemical agent for SARS-CoV-2. The amino acid-Ag+ systems were investigated in a gaseous medium and a simulated water environment was described with a continuum model (PCM) the calculations were performed within the framework of density functional theory (DFT). Calculations related to the occupied orbitals of higher energy showed that Ag+ has a tendency to interact with the nitrile groups (-NH). The negative values of the Gibbs free energies show that the interaction process between amino acids-Ag+ in both media occurs spontaneously. There is a decrease in Gibbs free energy from the amino acid-Ag+ interactions immersed in a water solvation simulator.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Silver
/
Spike Glycoprotein, Coronavirus
/
Density Functional Theory
/
Amino Acids
Type of study:
Experimental Studies
/
Randomized controlled trials
Limits:
Humans
Language:
English
Journal:
J Mol Model
Journal subject:
Molecular Biology
Year:
2021
Document Type:
Article
Affiliation country:
S00894-021-04941-8
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