Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2835-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2835-6 | ||
| 245 | 0 | 0 | |a Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase |h [Elektronische Daten] |c [Gema Ramírez-Salinas, J. García-Machorro, Miguel Quiliano, Mirko Zimic, Verónica Briz, Saul Rojas-Hernández, J. Correa-Basurto] |
| 520 | 3 | |a The goal of this study was to identify neuraminidase (NA) residue mutants from human influenza AH1N1 using sequences from 1918 to 2012. Multiple alignment studies of complete NA sequences (5732) were performed. Subsequently, the crystallographic structure of the 1918 influenza (PDB ID: 3BEQ-A) was used as a wild-type structure and three-dimensional (3-D) template for homology modeling of the mutated selected NA sequences. The 3-D mutated NAs were refined using molecular dynamics (MD) simulations (50ns). The refined 3-D models were used to perform docking studies using oseltamivir. Multiple sequence alignment studies showed seven representative mutations (A232V, K262R, V263I, T264V, S367L, S369N, and S369K). MD simulations applied to 3-D NAs showed that each NA had different active-site shapes according to structural surface visualization and docking results. Moreover, Cartesian principal component analyses (cPCA) show structural differences among these NA structures caused by mutations. These theoretical results suggest that the selected mutations that are located outside of the active site of NA could affect oseltamivir recognition and could be associated with resistance to oseltamivir. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Docking |2 nationallicence | |
| 690 | 7 | |a Influenza A H1N1 |2 nationallicence | |
| 690 | 7 | |a Molecular dynamics simulations |2 nationallicence | |
| 690 | 7 | |a Mutations |2 nationallicence | |
| 690 | 7 | |a Neuraminidase |2 nationallicence | |
| 700 | 1 | |a Ramírez-Salinas |D Gema |u Laboratorio de Modelado Molecular y Bioinformática, Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, 11340, México City, Mexico |4 aut | |
| 700 | 1 | |a García-Machorro |D J. |u Laboratorio de Medicina de Conservación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, 11340, Mexico, DF, México |4 aut | |
| 700 | 1 | |a Quiliano |D Miguel |u Unidad de Bioinformática y Biología Molecular, Laboratorios de Investigación y Desarrollo, Universidad Peruana Cayetano Heredia, Lima, Perú |4 aut | |
| 700 | 1 | |a Zimic |D Mirko |u Unidad de Bioinformática y Biología Molecular, Laboratorios de Investigación y Desarrollo, Universidad Peruana Cayetano Heredia, Lima, Perú |4 aut | |
| 700 | 1 | |a Briz |D Verónica |u Unidad de Infección Viral e Inmunidad, Centro Nacional de Microbiología, Instituto de Salud Carlos III, Majadahonda, Madrid, España |4 aut | |
| 700 | 1 | |a Rojas-Hernández |D Saul |u Laboratory of Immunology, School of Medicine, National Polytechnic Institute, Mexico, DF, Mexico |4 aut | |
| 700 | 1 | |a Correa-Basurto |D J. |u Laboratorio de Modelado Molecular y Bioinformática, Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, 11340, México City, Mexico |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-14 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2835-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2835-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ramírez-Salinas |D Gema |u Laboratorio de Modelado Molecular y Bioinformática, Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, 11340, México City, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a García-Machorro |D J. |u Laboratorio de Medicina de Conservación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, 11340, Mexico, DF, México |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Quiliano |D Miguel |u Unidad de Bioinformática y Biología Molecular, Laboratorios de Investigación y Desarrollo, Universidad Peruana Cayetano Heredia, Lima, Perú |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zimic |D Mirko |u Unidad de Bioinformática y Biología Molecular, Laboratorios de Investigación y Desarrollo, Universidad Peruana Cayetano Heredia, Lima, Perú |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Briz |D Verónica |u Unidad de Infección Viral e Inmunidad, Centro Nacional de Microbiología, Instituto de Salud Carlos III, Majadahonda, Madrid, España |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rojas-Hernández |D Saul |u Laboratory of Immunology, School of Medicine, National Polytechnic Institute, Mexico, DF, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Correa-Basurto |D J. |u Laboratorio de Modelado Molecular y Bioinformática, Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, 11340, México City, Mexico |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/11(2015-11-01), 1-14 |x 1610-2940 |q 21:11<1 |1 2015 |2 21 |o 894 | ||