Insights into the interaction of key biofilm proteins in Pseudomonas aeruginosa PAO1 with TiO2 nanoparticle: An in silico analysis
| Autor: | Rout Madhusmita, Amitava Mukherjee, Sajitha Lulu, S. Vino, Rani Anupama, Subramanian Babu |
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| Rok vydání: | 2019 |
| Předmět: |
0301 basic medicine
Statistics and Probability General Immunology and Microbiology Chemistry Pseudomonas aeruginosa Applied Mathematics In silico Biofilm Virulence General Medicine medicine.disease_cause General Biochemistry Genetics and Molecular Biology Protein–protein interaction 03 medical and health sciences 030104 developmental biology 0302 clinical medicine Biochemistry Docking (molecular) Modeling and Simulation medicine Homology modeling General Agricultural and Biological Sciences rpoS 030217 neurology & neurosurgery |
| Zdroj: | Journal of Theoretical Biology. 462:12-25 |
| ISSN: | 0022-5193 |
| DOI: | 10.1016/j.jtbi.2018.10.057 |
| Popis: | Pseudomonas aeruginosa is a pathogenic biofilm forming bacteria which exist in wide range of environments such as water, soil and human body. In an earlier study, we used a system biology approach based analysis of biofilm forming genes of P. aeruginosa and their possible role in TiO2 nanoparticle binding. The major protein of P. aeruginosa targeted by TiO2 was found to be KatA, a major catalase required for H2O2 resistance and acute virulence and the direct interacting protein partners of KatA were found to be DnaK, Hfq, RpoA and RpoS. To understand the protein-protein physical interaction characteristic of these key proteins involved in biofilm related processes, homology modeling, docking and molecular dynamic simulation were performed. For all these proteins, physical and chemical properties, amino acid composition, nest and cleft analysis were performed using online tools. The interactions between TiO2NPs-KatA and four protein-protein complexes such as KatA-DnaK, KatA-Hfq, KatA-RpoA and KatA-RpoS were studied. Our results indicate that all four key proteins and TiO2NPs can have stable complexation with KatA. The study has given enough clues to understand the interaction of TiO2NPs with P. aeruginosa biofilm in natural environment. Further investigations could lead to development of TiO2NPs based therapeutic and sanitary interventions to combat this pathogenic bacterium. |
| Databáze: | OpenAIRE |
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