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DFT calculations to investigate silver ions as a virucide from SARS-CoV-2.
Rodrigues, Jocelia Silva Machado; Rodrigues, Aldimar Machado; do Nascimento Souza, Divanizia; de Novais, Erico Raimundo Pereira; Rodrigues, Alzeir Machado; de Oliveira, Glaura Caroena Azevedo; de Lima Ferreira Novais, Andrea.
  • Rodrigues JSM; Programa de Pós-Graduação em Química, Universidade Federal do Sul e Sudeste do Pará, Marabá, Pará, Brazil.
  • Rodrigues AM; Instituto Federal do Pará, Altamira, Pará, Brazil.
  • do Nascimento Souza D; Departamento de Física, Universidade Federal de Sergipe, Aracaju, Sergipe, Brazil.
  • de Novais ERP; Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, Marabá, Pará, Brazil. ericonovais@gmail.com.
  • Rodrigues AM; Instituto Federal do Ceará, Acopiara, Ceará, Brazil.
  • de Oliveira GCA; Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, Marabá, Pará, Brazil.
  • de Lima Ferreira Novais A; Faculdade de Engeharia Mecânica, Universidade Federal do Sul e Sudeste do Pará, Marabá, Pará, Brazil.
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.
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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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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