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Description: 〈p〉Publication date: 7 February 2019〈/p〉 〈p〉〈b〉Source:〈/b〉 Journal of Theoretical Biology, Volume 462〈/p〉 〈p〉Author(s): Rani Anupama, Sajitha Lulu, Rout Madhusmita, Sundararajan Vino, Amitava Mukherjee, Subramanian Babu〈/p〉 〈h5〉Abstract〈/h5〉 〈div〉〈p〉〈em〉Pseudomonas aeruginosa〈/em〉 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 〈em〉P. aeruginosa〈/em〉 and their possible role in TiO〈sub〉2〈/sub〉 nanoparticle binding. The major protein of 〈em〉P. aeruginosa〈/em〉 targeted by TiO〈sub〉2〈/sub〉 was found to be KatA, a major catalase required for H〈sub〉2〈/sub〉O〈sub〉2〈/sub〉 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 TiO〈sub〉2〈/sub〉NPs–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 TiO〈sub〉2〈/sub〉NPs can have stable complexation with KatA. The study has given enough clues to understand the interaction of TiO〈sub〉2〈/sub〉NPs with 〈em〉P. aeruginosa〈/em〉 biofilm in natural environment. Further investigations could lead to development of TiO〈sub〉2〈/sub〉NPs based therapeutic and sanitary interventions to combat this pathogenic bacterium.〈/p〉〈/div〉