Residue-based design of small molecule inhibitor for H1N1, H5N1 and H7N1 mutants
| Autor: | Weng Ieong Tou, Cheng-Chun Lee, Calvin Yu-Chian Chen, Kun-Lung Chang, Tung Ti Chang |
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| Rok vydání: | 2015 |
| Předmět: |
Stereochemistry
In silico 0206 medical engineering Mutant 02 engineering and technology Molecular Docking Simulation Antiviral Agents Catalysis Inorganic Chemistry 03 medical and health sciences chemistry.chemical_compound 0302 clinical medicine Influenza A Virus H1N1 Subtype 030212 general & internal medicine Physical and Theoretical Chemistry Diiodotyrosine Influenza A Virus H5N1 Subtype Drug discovery Organic Chemistry 020601 biomedical engineering Small molecule Computer Science Applications Sialic acid Computational Theory and Mathematics chemistry Biochemistry Docking (molecular) Sialic Acids Influenza A Virus H7N1 Subtype |
| Zdroj: | Journal of molecular modeling. 22(1) |
| ISSN: | 0948-5023 |
| Popis: | Point mutations H274Y and N294S can lead to resistance of influenza virus strains to some drug molecules. Recently, a large number of experiments has focused on the many frameworks and catalytic residues thought to prevent the efficacy of anti-flu drugs. In the past, most research has considered the role of drugs in rigid proteins rather than in flexible proteins. In this study, we used molecular dynamics simulation (MD) combined with structure- and ligand-based drug design (SBDD and LBDD) methods to study dynamic interaction and protein dynamics correlation statistics between compounds and both the framework and catalytic residues in influenza virus N1 strains. Drug candidates were screened using the IC50 of the docking result predicted by support vector machine, multiple linear regression, and genetic function approximation (P |
| Databáze: | OpenAIRE |
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