Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study
Staphylococcus protein A (SpA) is found in the cell wall of <i>Staphylococcus aureus</i> bacteria. Its ability to bind to the constant Fc regions of antibodies means it is useful for antibody extraction, and further integration with inorganic materials can lead to the development of diag...
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| Format: | Article |
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MDPI AG
2022-04-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/9/4832 |
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| author | Mohammed A. H. Farouq Karina Kubiak-Ossowska Mohammed M. Al Qaraghuli Valerie A. Ferro Paul A. Mulheran |
| author_facet | Mohammed A. H. Farouq Karina Kubiak-Ossowska Mohammed M. Al Qaraghuli Valerie A. Ferro Paul A. Mulheran |
| author_sort | Mohammed A. H. Farouq |
| collection | DOAJ |
| description | Staphylococcus protein A (SpA) is found in the cell wall of <i>Staphylococcus aureus</i> bacteria. Its ability to bind to the constant Fc regions of antibodies means it is useful for antibody extraction, and further integration with inorganic materials can lead to the development of diagnostics and therapeutics. We have investigated the adsorption of SpA on inorganic surface models such as experimentally relevant negatively charged silica, as well as positively charged and neutral surfaces, by use of fully atomistic molecular dynamics simulations. We have found that SpA, which is itself negatively charged at pH7, is able to adsorb on all our surface models. However, adsorption on charged surfaces is more specific in terms of protein orientation compared to a neutral Au (111) surface, while the protein structure is generally well maintained in all cases. The results indicate that SpA adsorption is optimal on the siloxide-rich silica surface, which is negative at pH7 since this keeps the Fc binding regions free to interact with other species in solution. Due to the dominant role of electrostatics, the results are transferable to other inorganic materials and pave the way for new diagnostic and therapeutic designs where SpA might be used to conjugate antibodies to nanoparticles. |
| first_indexed | 2024-03-10T04:06:18Z |
| format | Article |
| id | doaj.art-7def18df693e47639e4f7134d21c3a48 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T04:06:18Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-7def18df693e47639e4f7134d21c3a482023-11-23T08:22:52ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-04-01239483210.3390/ijms23094832Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics StudyMohammed A. H. Farouq0Karina Kubiak-Ossowska1Mohammed M. Al Qaraghuli2Valerie A. Ferro3Paul A. Mulheran4Department of Chemical and Process Engineering, University of Strathclyde, 75 Montrose Street, Glasgow G1 1XJ, UKDepartment of Physics/Archie-West HPC, University of Strathclyde, 107 Rottenrow East, Glasgow G4 0NG, UKDepartment of Chemical and Process Engineering, University of Strathclyde, 75 Montrose Street, Glasgow G1 1XJ, UKStrathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, 161 Cathedral Street, Glasgow G4 0RE, UKDepartment of Chemical and Process Engineering, University of Strathclyde, 75 Montrose Street, Glasgow G1 1XJ, UKStaphylococcus protein A (SpA) is found in the cell wall of <i>Staphylococcus aureus</i> bacteria. Its ability to bind to the constant Fc regions of antibodies means it is useful for antibody extraction, and further integration with inorganic materials can lead to the development of diagnostics and therapeutics. We have investigated the adsorption of SpA on inorganic surface models such as experimentally relevant negatively charged silica, as well as positively charged and neutral surfaces, by use of fully atomistic molecular dynamics simulations. We have found that SpA, which is itself negatively charged at pH7, is able to adsorb on all our surface models. However, adsorption on charged surfaces is more specific in terms of protein orientation compared to a neutral Au (111) surface, while the protein structure is generally well maintained in all cases. The results indicate that SpA adsorption is optimal on the siloxide-rich silica surface, which is negative at pH7 since this keeps the Fc binding regions free to interact with other species in solution. Due to the dominant role of electrostatics, the results are transferable to other inorganic materials and pave the way for new diagnostic and therapeutic designs where SpA might be used to conjugate antibodies to nanoparticles.https://www.mdpi.com/1422-0067/23/9/4832staphylococcus protein Atherapeuticsdiagnosticsbiomolecular simulation |
| spellingShingle | Mohammed A. H. Farouq Karina Kubiak-Ossowska Mohammed M. Al Qaraghuli Valerie A. Ferro Paul A. Mulheran Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study International Journal of Molecular Sciences staphylococcus protein A therapeutics diagnostics biomolecular simulation |
| title | Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study |
| title_full | Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study |
| title_fullStr | Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study |
| title_full_unstemmed | Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study |
| title_short | Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study |
| title_sort | functionalisation of inorganic material surfaces with staphylococcus protein a a molecular dynamics study |
| topic | staphylococcus protein A therapeutics diagnostics biomolecular simulation |
| url | https://www.mdpi.com/1422-0067/23/9/4832 |
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