Author: Maria Bzówka; Karolina Mitusinska; Agata Raczynska; Aleksandra Samol; Jack Tuszynski; Artur Góra
Title: Molecular Dynamics Simulations Indicate the SARS-CoV-2 Mpro Is Not a Viable Target for Small-Molecule Inhibitors Design Document date: 2020_3_2
ID: mp3a9c9u_15
Snippet: To investigate further possible mutations of SARS-CoV-2 Mpro, single nucleotide substitutions were introduced to the SARS-CoV-2 main protease gene. If a substitution of a single nucleotide caused translation to a different amino acid compared to the corresponding residue in the wild-type structure, an appropriate mutation was proposed with FoldX calculations. The most energetically favourable potential mutations were chosen based on a -1.5 kcal/m.....
Document: To investigate further possible mutations of SARS-CoV-2 Mpro, single nucleotide substitutions were introduced to the SARS-CoV-2 main protease gene. If a substitution of a single nucleotide caused translation to a different amino acid compared to the corresponding residue in the wild-type structure, an appropriate mutation was proposed with FoldX calculations. The most energetically favourable potential mutations were chosen based on a -1.5 kcal/mol threshold ( Figure 7A, Supplementary Table S2 ). Most of the energetically favourable potential mutations include amino acids that are solvent-exposed on the protein's surface, according to NetSurfP [35] results. These results show that in general, exposed amino acids are more likely to mutate.
Search related documents:
Co phrase search for related documents- amino acid and correspond residue: 1
- amino acid and different amino acid: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
- amino acid and exposed amino acid: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11
- amino acid and main protease gene: 1
- amino acid and mol threshold: 1
- amino acid and nucleotide substitution: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
- amino acid and possible mutation: 1, 2, 3, 4
- amino acid and potential mutation: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14
- amino acid and protease gene: 1, 2, 3, 4, 5, 6, 7, 8, 9
- amino acid and protein surface: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25
- amino acid and SARS main protease gene: 1
- appropriate mutation and different amino acid: 1
- appropriate mutation and main protease gene: 1
- appropriate mutation and nucleotide substitution: 1
- appropriate mutation and protease gene: 1
- appropriate mutation and SARS main protease gene: 1
- different amino acid and main protease gene: 1
- different amino acid and nucleotide substitution: 1, 2, 3
- different amino acid and possible mutation: 1
Co phrase search for related documents, hyperlinks ordered by date