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Computational study on the affinity of potential drugs to SARS-CoV-2 main protease.
Martín, Verónica; Sanz-Novo, Miguel; León, Iker; Redondo, Pilar; Largo, Antonio; Barrientos, Carmen.
  • Martín V; Departamento de Química Física y Química Inorgánica, Universidad de Valladolid, 47011 Valladolid, Spain.
  • Sanz-Novo M; Departamento de Química Física y Química Inorgánica, Universidad de Valladolid, 47011 Valladolid, Spain.
  • León I; Grupo de Espectroscopía Molecular (GEM), Edificio Quifima, Área de Química-Física, Laboratorios de Espectroscopía y Bioespectroscopía, Parque Científico UVa, Unidad Asociada CSIC, Universidad de Valladolid, 47011 Valladolid, Spain.
  • Redondo P; Departamento de Química Física y Química Inorgánica, Universidad de Valladolid, 47011 Valladolid, Spain.
  • Largo A; Grupo de Espectroscopía Molecular (GEM), Edificio Quifima, Área de Química-Física, Laboratorios de Espectroscopía y Bioespectroscopía, Parque Científico UVa, Unidad Asociada CSIC, Universidad de Valladolid, 47011 Valladolid, Spain.
  • Barrientos C; Departamento de Química Física y Química Inorgánica, Universidad de Valladolid, 47011 Valladolid, Spain.
J Phys Condens Matter ; 34(29)2022 05 18.
Article in English | MEDLINE | ID: covidwho-1830918
ABSTRACT
Herein, we report a computational investigation of the binding affinity of dexamethasone, betamethasone, chloroquine and hydroxychloroquine to SARS-CoV-2 main protease using molecular and quantum mechanics as well as molecular docking methodologies. We aim to provide information on the anti-COVID-19 mechanism of the abovementioned potential drugs against SARS-CoV-2 coronavirus. Hence, the 6w63 structure of the SARS-CoV-2 main protease was selected as potential target site for the docking analysis. The study includes an initial conformational analysis of dexamethasone, betamethasone, chloroquine and hydroxychloroquine. For the most stable conformers, a spectroscopic analysis has been carried out. In addition, global and local reactivity indexes have been calculated to predict the chemical reactivity of these molecules. The molecular docking results indicate that dexamethasone and betamethasone have a higher affinity than chloroquine and hydroxychloroquine for their theoretical 6w63 target. Additionally, dexamethasone and betamethasone show a hydrogen bond with the His41 residue of the 6w63 protein, while the interaction between chloroquine and hydroxychloroquine with this amino acid is weak. Thus, we confirm the importance of His41 amino acid as a target to inhibit the SARS-CoV-2 Mpro activity.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal subject: Biophysics Year: 2022 Document Type: Article Affiliation country: 1361-648X

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Full text: Available Collection: International databases Database: MEDLINE Main subject: SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Prognostic study Limits: Humans Language: English Journal subject: Biophysics Year: 2022 Document Type: Article Affiliation country: 1361-648X